3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one

C97H88Cl2FN15O11S2 — CID 160999462

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one
SMILESCN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1.C[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccncc1
InChIInChI=1S/C22H18ClN3O3S.C22H20ClN3O2S.C19H17FN2O2.C18H17N3O2.C16H16N4O2/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20;1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21;20-15-3-1-2-13(10-15)17-11-14-4-5-16(12-18(14)24-19(17)23)22-8-6-21-7-9-22;22-18-16(13-3-5-19-6-4-13)11-14-1-2-15(12-17(14)23-18)21-9-7-20-8-10-21;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20/h2-6,11-12H,7-10H2,1H3;3-9,12-13,24H,10-11H2,1-2H3;1-5,10-12,21H,6-9H2;1-6,11-12,20H,7-10H2;1-4,9-10,17H,5-8H2,(H,18,19)/t;12-,13+;;;
InChIKeyTVRDRZSYYWMWBU-JRADCDJESA-N
MW1793.90 g/mol
LogP15.89
Rot. Bonds10

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one (PubChem CID 160999462) has the molecular formula C97H88Cl2FN15O11S2 and a molecular weight of 1793.90 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one
PubChem CID160999462
Molecular FormulaC97H88Cl2FN15O11S2
Molecular Weight1793.90 g/mol
Exact Mass1791.56
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one
SMILESCN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1.C[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccncc1
InChIInChI=1S/C22H18ClN3O3S.C22H20ClN3O2S.C19H17FN2O2.C18H17N3O2.C16H16N4O2/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20;1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21;20-15-3-1-2-13(10-15)17-11-14-4-5-16(12-18(14)24-19(17)23)22-8-6-21-7-9-22;22-18-16(13-3-5-19-6-4-13)11-14-1-2-15(12-17(14)23-18)21-9-7-20-8-10-21;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20/h2-6,11-12H,7-10H2,1H3;3-9,12-13,24H,10-11H2,1-2H3;1-5,10-12,21H,6-9H2;1-6,11-12,20H,7-10H2;1-4,9-10,17H,5-8H2,(H,18,19)/t;12-,13+;;;
InChIKeyTVRDRZSYYWMWBU-JRADCDJESA-N
XLogP15.89
TPSA303.03 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001793.90
LogP ≤ 515.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
CID 78137032
3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one
CID 158468329
3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 160737925
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730247
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate
CID 118181781
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(2-methoxy-4-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(6-methyl-3-pyridinyl)chromen-2-one;3-(6-methyl-3-pyridinyl)-7-piperazin-1-ylchromen-2-one
CID 160976058
7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
CID 123896689
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
CID 172897042
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
CID 139430953
7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one
CID 123750179

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one (CID 160999462) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one is CN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1.C[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccncc1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one?
The InChIKey is TVRDRZSYYWMWBU-JRADCDJESA-N. The full InChI is InChI=1S/C22H18ClN3O3S.C22H20ClN3O2S.C19H17FN2O2.C18H17N3O2.C16H16N4O2/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20;1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21;20-15-3-1-2-13(10-15)17-11-14-4-5-16(12-18(14)24-19(17)23)22-8-6-21-7-9-22;22-18-16(13-3-5-19-6-4-13)11-14-1-2-15(12-17(14)23-18)21-9-7-20-8-10-21;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20/h2-6,11-12H,7-10H2,1H3;3-9,12-13,24H,10-11H2,1-2H3;1-5,10-12,21H,6-9H2;1-6,11-12,20H,7-10H2;1-4,9-10,17H,5-8H2,(H,18,19)/t;12-,13+;;;.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one has a molecular weight of 1793.90 g/mol, XLogP of 15.89, 10 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one is sourced from PubChem (CID 160999462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).