3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one

C22H23N3O2S — CID 141376630

IUPAC3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
SMILESCc1nc2ccc(C3Cc4ccc(N5CCN[C@@H](C)C5)cc4OC3=O)cc2s1
InChIInChI=1S/C22H23N3O2S/c1-13-12-25(8-7-23-13)17-5-3-16-9-18(22(26)27-20(16)11-17)15-4-6-19-21(10-15)28-14(2)24-19/h3-6,10-11,13,18,23H,7-9,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyBVYOPCWTANGIJP-FVRDMJKUSA-N
MW393.51 g/mol
LogP3.65
Rot. Bonds2

About 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one

3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one (PubChem CID 141376630) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
PubChem CID141376630
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
SMILESCc1nc2ccc(C3Cc4ccc(N5CCN[C@@H](C)C5)cc4OC3=O)cc2s1
InChIInChI=1S/C22H23N3O2S/c1-13-12-25(8-7-23-13)17-5-3-16-9-18(22(26)27-20(16)11-17)15-4-6-19-21(10-15)28-14(2)24-19/h3-6,10-11,13,18,23H,7-9,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyBVYOPCWTANGIJP-FVRDMJKUSA-N
XLogP3.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376420
3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
CID 141376632
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
3-(4,6-dimethylfuro[3,2-c]pyridin-2-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one
CID 141376384
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one (CID 141376630) is 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one is Cc1nc2ccc(C3Cc4ccc(N5CCN[C@@H](C)C5)cc4OC3=O)cc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The InChIKey is BVYOPCWTANGIJP-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-13-12-25(8-7-23-13)17-5-3-16-9-18(22(26)27-20(16)11-17)15-4-6-19-21(10-15)28-14(2)24-19/h3-6,10-11,13,18,23H,7-9,12H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one has a molecular weight of 393.51 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).