2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

C12H10N4O3S — CID 3151998

IUPAC2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESO=C1CC(C(=O)O)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C12H10N4O3S/c17-9-5-7(10(18)19)13-11(15-9)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,18,19)(H2,13,14,15,16,17)
InChIKeyVTOLAYQEJVJZBI-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.04
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (PubChem CID 3151998) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
PubChem CID3151998
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESO=C1CC(C(=O)O)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C12H10N4O3S/c17-9-5-7(10(18)19)13-11(15-9)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,18,19)(H2,13,14,15,16,17)
InChIKeyVTOLAYQEJVJZBI-UHFFFAOYSA-N
XLogP1.04
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2362480
(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
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
CID 135554572
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4886571
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18138508
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (CID 3151998) is 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is O=C1CC(C(=O)O)N=C(Nc2nc3ccccc3s2)N1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The InChIKey is VTOLAYQEJVJZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-9-5-7(10(18)19)13-11(15-9)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 3151998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).