4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid

C15H17N3O3S — CID 122004521

IUPAC4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C15H17N3O3S/c1-9-10(2)22-13(18-9)8-17-15(21)16-7-11-3-5-12(6-4-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyXYZPXLTZOABHAB-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.46
Rot. Bonds5

About 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122004521) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122004521
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C15H17N3O3S/c1-9-10(2)22-13(18-9)8-17-15(21)16-7-11-3-5-12(6-4-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyXYZPXLTZOABHAB-UHFFFAOYSA-N
XLogP2.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
5-[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 120550524
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-methoxybenzamide
CID 110440268
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 110739109
4-[[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]benzoic acid
CID 120512064
phenyl N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739115
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 71867529
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-phenylpropanamide
CID 110441535
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]benzamide
CID 110443135
4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
CID 122014806
1-benzyl-3-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]urea
CID 110645409

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122004521) is 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid is Cc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)sc1C.
What is the InChIKey of 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is XYZPXLTZOABHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-10(2)22-13(18-9)8-17-15(21)16-7-11-3-5-12(6-4-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 319.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122004521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).