3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one

C22H20ClN3O2S — CID 78137032

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C22H20ClN3O2S/c1-12-10-26(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/h3-9,12-13,24H,10-11H2,1-2H3
InChIKeyNEHSOIGXWZCDTB-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.91
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one (PubChem CID 78137032) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
PubChem CID78137032
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C22H20ClN3O2S/c1-12-10-26(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/h3-9,12-13,24H,10-11H2,1-2H3
InChIKeyNEHSOIGXWZCDTB-UHFFFAOYSA-N
XLogP4.91
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
CID 139430953
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
CID 123896689
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 71621397
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
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
7-(3,5-dimethylpiperazin-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one
CID 123816023

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one (CID 78137032) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one is CC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC(C)N1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one?
The InChIKey is NEHSOIGXWZCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-12-10-26(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/h3-9,12-13,24H,10-11H2,1-2H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one has a molecular weight of 425.94 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 78137032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).