4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid

C12H11N3O3S — CID 63825574

IUPAC4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cscn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O3S/c16-11(17)8-1-3-9(4-2-8)15-12(18)13-5-10-6-19-7-14-10/h1-4,6-7H,5H2,(H,16,17)(H2,13,15,18)
InChIKeyWGVLKUFKTPNWSW-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.16
Rot. Bonds4

About 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid

4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63825574) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID63825574
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cscn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O3S/c16-11(17)8-1-3-9(4-2-8)15-12(18)13-5-10-6-19-7-14-10/h1-4,6-7H,5H2,(H,16,17)(H2,13,15,18)
InChIKeyWGVLKUFKTPNWSW-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-thiazol-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63824516
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
2-[2-(1,3-thiazol-4-ylmethylcarbamoylamino)phenyl]acetic acid
CID 63825227
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
1-[2-(1,3-thiazol-4-yl)ethyl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 75432219
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 65265568
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
CID 59991852

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid (CID 63825574) is 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1cscn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is WGVLKUFKTPNWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-11(17)8-1-3-9(4-2-8)15-12(18)13-5-10-6-19-7-14-10/h1-4,6-7H,5H2,(H,16,17)(H2,13,15,18).
What are the key properties of 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63825574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).