3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid

C14H15N3O3S — CID 62948769

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
SMILESCc1nc(NC(=O)Nc2cccc(C(=O)O)c2C)sc1C
InChIInChI=1S/C14H15N3O3S/c1-7-10(12(18)19)5-4-6-11(7)16-13(20)17-14-15-8(2)9(3)21-14/h4-6H,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyXCCKARFHTFHXNK-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.41
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid (PubChem CID 62948769) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
PubChem CID62948769
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
SMILESCc1nc(NC(=O)Nc2cccc(C(=O)O)c2C)sc1C
InChIInChI=1S/C14H15N3O3S/c1-7-10(12(18)19)5-4-6-11(7)16-13(20)17-14-15-8(2)9(3)21-14/h4-6H,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyXCCKARFHTFHXNK-UHFFFAOYSA-N
XLogP3.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61465707
2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 62948243
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-fluorobenzoic acid
CID 61465706
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
CID 61465540
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-thiophen-2-ylurea
CID 110706893
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61465850

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid (CID 62948769) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid is Cc1nc(NC(=O)Nc2cccc(C(=O)O)c2C)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid?
The InChIKey is XCCKARFHTFHXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-7-10(12(18)19)5-4-6-11(7)16-13(20)17-14-15-8(2)9(3)21-14/h4-6H,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid has a molecular weight of 305.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 62948769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).