2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid

C13H13N3O3S — CID 42795716

IUPAC2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCc1cccc(Nc2nc(C(=O)NCC(=O)O)cs2)c1
InChIInChI=1S/C13H13N3O3S/c1-8-3-2-4-9(5-8)15-13-16-10(7-20-13)12(19)14-6-11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyZARALOWANYVSQL-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.01
Rot. Bonds5

About 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid

2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 42795716) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID42795716
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCc1cccc(Nc2nc(C(=O)NCC(=O)O)cs2)c1
InChIInChI=1S/C13H13N3O3S/c1-8-3-2-4-9(5-8)15-13-16-10(7-20-13)12(19)14-6-11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyZARALOWANYVSQL-UHFFFAOYSA-N
XLogP2.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-anilino-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 42813690
N-(2-hydroxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 25246908
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631
N-(2-amino-2-oxoethyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948584
2-(3,4-dimethoxyanilino)-N-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16955410
N-butyl-N-methyl-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 34421744
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 94013696
N-(2-hydroxyethyl)-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3978830
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
N-benzyl-2-(3-methylanilino)-N-[3-oxo-3-(propylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136429
N-[(3-chlorophenyl)methyl]-2-(3-ethylanilino)-1,3-thiazole-4-carboxamide
CID 50830718

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 42795716) is 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid is Cc1cccc(Nc2nc(C(=O)NCC(=O)O)cs2)c1.
What is the InChIKey of 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is ZARALOWANYVSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-3-2-4-9(5-8)15-13-16-10(7-20-13)12(19)14-6-11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 42795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).