(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C21H15F3N2O4S — CID 23119457

IUPAC(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCOc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)n2)c1F
InChIInChI=1S/C21H15F3N2O4S/c1-10(20(28)29)6-13-14(22)7-11(8-15(13)23)19(27)26-21-25-16(9-31-21)12-4-3-5-17(30-2)18(12)24/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b10-6+
InChIKeyULASLPNAQHVHPW-UXBLZVDNSA-N
MW448.42 g/mol
LogP4.98
Rot. Bonds6

About (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119457) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119457
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCOc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)n2)c1F
InChIInChI=1S/C21H15F3N2O4S/c1-10(20(28)29)6-13-14(22)7-11(8-15(13)23)19(27)26-21-25-16(9-31-21)12-4-3-5-17(30-2)18(12)24/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b10-6+
InChIKeyULASLPNAQHVHPW-UXBLZVDNSA-N
XLogP4.98
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 23119444
3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 74018354
(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87684213
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018343
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 173137481
(E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119459
(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119418
(E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 23119451
(E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119265
(E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 23119099
(E)-3-[4-[[4-[3-[2-(2-ethylbutoxy)ethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 23119070
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 73024914

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119457) is (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)n2)c1F.
What is the InChIKey of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is ULASLPNAQHVHPW-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c1-10(20(28)29)6-13-14(22)7-11(8-15(13)23)19(27)26-21-25-16(9-31-21)12-4-3-5-17(30-2)18(12)24/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b10-6+.
What are the key properties of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 448.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).