methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate

C12H10FN3O3S — CID 62786661

IUPACmethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2csc(N)n2)c1
InChIInChI=1S/C12H10FN3O3S/c1-19-11(18)6-2-3-7(13)8(4-6)15-10(17)9-5-20-12(14)16-9/h2-5H,1H3,(H2,14,16)(H,15,17)
InChIKeyJBTMGUQOUKCSRH-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate (PubChem CID 62786661) has the molecular formula C12H10FN3O3S and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
PubChem CID62786661
Molecular FormulaC12H10FN3O3S
Molecular Weight295.30 g/mol
Exact Mass295.04
IUPAC Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2csc(N)n2)c1
InChIInChI=1S/C12H10FN3O3S/c1-19-11(18)6-2-3-7(13)8(4-6)15-10(17)9-5-20-12(14)16-9/h2-5H,1H3,(H2,14,16)(H,15,17)
InChIKeyJBTMGUQOUKCSRH-UHFFFAOYSA-N
XLogP1.90
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-chlorobenzoate
CID 62787676
methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate
CID 62793074
2-amino-N-(4-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 62788574
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-methoxybenzoic acid
CID 63744459
2-amino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55116247
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
2-amino-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55119460
2-amino-N-(5-fluoro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55116155
2-amino-N-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 62788368
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide
CID 62787357
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate (CID 62786661) is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2csc(N)n2)c1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is JBTMGUQOUKCSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c1-19-11(18)6-2-3-7(13)8(4-6)15-10(17)9-5-20-12(14)16-9/h2-5H,1H3,(H2,14,16)(H,15,17).
What are the key properties of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 295.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 62786661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).