2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid

C13H11IN2O3S — CID 45345743

IUPAC2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(I)cc2C(=O)O)s1
InChIInChI=1S/C13H11IN2O3S/c1-6-11(20-7(2)15-6)12(17)16-10-4-3-8(14)5-9(10)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyXYGFDEFIJSCTIP-UHFFFAOYSA-N
MW402.21 g/mol
LogP3.32
Rot. Bonds3

About 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 45345743) has the molecular formula C13H11IN2O3S and a molecular weight of 402.21 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid
PubChem CID45345743
Molecular FormulaC13H11IN2O3S
Molecular Weight402.21 g/mol
Exact Mass401.95
IUPAC Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(I)cc2C(=O)O)s1
InChIInChI=1S/C13H11IN2O3S/c1-6-11(20-7(2)15-6)12(17)16-10-4-3-8(14)5-9(10)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyXYGFDEFIJSCTIP-UHFFFAOYSA-N
XLogP3.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 43092330
N-(3-iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 17399100
2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 115295780
N-(4-chloro-2-iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103766762
N-(2,4-dichlorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 19242134
2-chloro-6-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 63724956
5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]thiophene-2-carboxylic acid
CID 43474325
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
6-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pyridine-3-carboxylic acid
CID 61317360
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
2,4-dimethyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 78775254
N-(4-benzamido-2,5-dimethoxyphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 16644290

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid (CID 45345743) is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid is Cc1nc(C)c(C(=O)Nc2ccc(I)cc2C(=O)O)s1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is XYGFDEFIJSCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3S/c1-6-11(20-7(2)15-6)12(17)16-10-4-3-8(14)5-9(10)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid?
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 402.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 45345743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).