(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C22H20N4OS — CID 7325302

IUPAC(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C22H20N4OS/c1-13-9-11-14(12-10-13)20-19-16(6-4-7-17(19)27)23-21(25-20)26-22-24-15-5-2-3-8-18(15)28-22/h2-3,5,8-12,20H,4,6-7H2,1H3,(H2,23,24,25,26)/t20-/m0/s1
InChIKeyLEBDOVIYRRYSPU-FQEVSTJZSA-N
MW388.50 g/mol
LogP4.72
Rot. Bonds2

About (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 7325302) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID7325302
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C22H20N4OS/c1-13-9-11-14(12-10-13)20-19-16(6-4-7-17(19)27)23-21(25-20)26-22-24-15-5-2-3-8-18(15)28-22/h2-3,5,8-12,20H,4,6-7H2,1H3,(H2,23,24,25,26)/t20-/m0/s1
InChIKeyLEBDOVIYRRYSPU-FQEVSTJZSA-N
XLogP4.72
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325304
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889109
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135783733
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4886571
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3693010

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 7325302) is (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is LEBDOVIYRRYSPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-13-9-11-14(12-10-13)20-19-16(6-4-7-17(19)27)23-21(25-20)26-22-24-15-5-2-3-8-18(15)28-22/h2-3,5,8-12,20H,4,6-7H2,1H3,(H2,23,24,25,26)/t20-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 388.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 7325302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).