2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid

C12H10BrN3O4S — CID 115412120

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C12H10BrN3O4S/c1-20-6-2-3-7(10(17)18)8(4-6)15-11(19)16-12-14-5-9(13)21-12/h2-5H,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYQRXEIWGBPRZGL-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.26
Rot. Bonds4

About 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid

2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid (PubChem CID 115412120) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
PubChem CID115412120
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C12H10BrN3O4S/c1-20-6-2-3-7(10(17)18)8(4-6)15-11(19)16-12-14-5-9(13)21-12/h2-5H,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYQRXEIWGBPRZGL-UHFFFAOYSA-N
XLogP3.26
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 115412042
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid
CID 115412327
N-(5-bromo-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 22170781
4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 63190153
1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea
CID 24752643
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[(5-fluoropyridine-2-carbonyl)amino]-4-methoxybenzoic acid
CID 104638375
4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467377
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid (CID 115412120) is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid?
The InChIKey is YQRXEIWGBPRZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c1-20-6-2-3-7(10(17)18)8(4-6)15-11(19)16-12-14-5-9(13)21-12/h2-5H,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid?
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid has a molecular weight of 372.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 115412120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).