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

C21H18ClN4OS+ — CID 135783733

IUPAC(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1Cl)[NH+]=C(Nc1nc3ccccc3s1)N2
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/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)/p+1/t19-/m1/s1
InChIKeyVIVQOCKVKJWGDW-LJQANCHMSA-O
MW409.92 g/mol
LogP3.15
Rot. Bonds2

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

(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one (PubChem CID 135783733) has the molecular formula C21H18ClN4OS+ and a molecular weight of 409.92 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
PubChem CID135783733
Molecular FormulaC21H18ClN4OS+
Molecular Weight409.92 g/mol
Exact Mass409.09
IUPAC Name(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1Cl)[NH+]=C(Nc1nc3ccccc3s1)N2
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/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)/p+1/t19-/m1/s1
InChIKeyVIVQOCKVKJWGDW-LJQANCHMSA-O
XLogP3.15
TPSA67.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one
CID 135783839
(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)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325302
(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
(4R,4aS)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-5-one
CID 2048670
(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
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
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
CID 135554572
(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
N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 6615165
(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-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one (CID 135783733) is (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one is O=C1CCCC2=C1[C@@H](c1ccccc1Cl)[NH+]=C(Nc1nc3ccccc3s1)N2.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one?
The InChIKey is VIVQOCKVKJWGDW-LJQANCHMSA-O. 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/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)/p+1/t19-/m1/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one?
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one has a molecular weight of 409.92 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one is sourced from PubChem (CID 135783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).