3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C13H8ClFN2O3S — CID 76907360

IUPAC3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)c2ccc(Cl)cc2F)s1
InChIInChI=1S/C13H8ClFN2O3S/c14-7-1-3-9(10(15)5-7)12(20)17-13-16-6-8(21-13)2-4-11(18)19/h1-6H,(H,18,19)(H,16,17,20)
InChIKeyAFFKDEVKUKQDMA-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907360) has the molecular formula C13H8ClFN2O3S and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907360
Molecular FormulaC13H8ClFN2O3S
Molecular Weight326.74 g/mol
Exact Mass325.99
IUPAC Name3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)c2ccc(Cl)cc2F)s1
InChIInChI=1S/C13H8ClFN2O3S/c14-7-1-3-9(10(15)5-7)12(20)17-13-16-6-8(21-13)2-4-11(18)19/h1-6H,(H,18,19)(H,16,17,20)
InChIKeyAFFKDEVKUKQDMA-UHFFFAOYSA-N
XLogP3.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-4-fluoro-N-(5-(1-hydroxycyclobutyl)thiazol-2-yl)benzamide
CID 72710837
N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2673074
N-(5-(4-chlorobenzyl)thiazol-2-yl)thiophene-2-carboxamide
CID 726259
N-(5-(4-chlorophenyl)thiazol-2-yl)thiophene-2-carboxamide
CID 44578359
3-chloro-N-(5-cyclobutyl-1,3-thiazol-2-yl)-4-fluorobenzamide
CID 137639244
4-chloro-N-[4-oxo-4-(1,3-thiazol-2-ylamino)butyl]benzamide
CID 8195647
2-chloro-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2320175
2-chloro-N-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 2490376
4-chloro-N-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]benzamide
CID 4826625
(S)-2-(4-chlorophenyl)-3-methyl-N-(5-(trifluoromethyl)thiazol-2-yl)butanamide
CID 46226254
N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]benzamide
CID 726220
2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2320472

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907360) is 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)c2ccc(Cl)cc2F)s1.
What is the InChIKey of 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is AFFKDEVKUKQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O3S/c14-7-1-3-9(10(15)5-7)12(20)17-13-16-6-8(21-13)2-4-11(18)19/h1-6H,(H,18,19)(H,16,17,20).
What are the key properties of 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 326.74 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).