2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid

C12H9IN2O3S — CID 43089417

IUPAC2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C12H9IN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKeyDJNUXBLLQQIAAE-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43089417) has the molecular formula C12H9IN2O3S and a molecular weight of 388.19 g/mol. Its IUPAC name is 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43089417
Molecular FormulaC12H9IN2O3S
Molecular Weight388.19 g/mol
Exact Mass387.94
IUPAC Name2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C12H9IN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKeyDJNUXBLLQQIAAE-UHFFFAOYSA-N
XLogP2.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.63
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

2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168
2-[2-(furan-3-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16774692
4-iodo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 885062
2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252
2-[2-[(4-bromo-3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 81290528
2-[2-(1H-indazole-6-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 43354595
2-[2-[(3-chlorothiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80644266
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-benzamidobenzamide
CID 24658588
2-[2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 43170587
2-[2-[(2-chlorofuran-3-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106683297
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
2-[2-(thiadiazole-4-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 62032288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 43089417) is 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(I)cc2)n1.
What is the InChIKey of 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DJNUXBLLQQIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 388.19 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43089417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).