(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one

C21H17ClN4OS — CID 2048670

IUPAC(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCC=C2NC(Nc3nc4ccccc4s3)=N[C@@H](c3ccccc3Cl)[C@H]12
InChIInChI=1S/C21H17ClN4OS/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-9,11,18-19H,5,10H2,(H2,23,24,25,26)/t18-,19-/m0/s1
InChIKeyQKDAPUXIPXNAPK-OALUTQOASA-N
MW408.91 g/mol
LogP4.93
Rot. Bonds2

About (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one

(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one (PubChem CID 2048670) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one
PubChem CID2048670
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCC=C2NC(Nc3nc4ccccc4s3)=N[C@@H](c3ccccc3Cl)[C@H]12
InChIInChI=1S/C21H17ClN4OS/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-9,11,18-19H,5,10H2,(H2,23,24,25,26)/t18-,19-/m0/s1
InChIKeyQKDAPUXIPXNAPK-OALUTQOASA-N
XLogP4.93
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135783733
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325302
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325304
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343056
(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889109
N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
N-(1,3-benzothiazol-2-yl)-1-(2-chlorophenyl)methanesulfonamide
CID 17257540
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4886571

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one (CID 2048670) is (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one is O=C1CCC=C2NC(Nc3nc4ccccc4s3)=N[C@@H](c3ccccc3Cl)[C@H]12.
What is the InChIKey of (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one?
The InChIKey is QKDAPUXIPXNAPK-OALUTQOASA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-9,11,18-19H,5,10H2,(H2,23,24,25,26)/t18-,19-/m0/s1.
What are the key properties of (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one?
(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one has a molecular weight of 408.91 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 2048670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).