(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C23H19ClF2N2O3S — CID 23020162

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1C)=C(F)F
InChIInChI=1S/C23H19ClF2N2O3S/c1-13(20(25)26)11-12-31-23(30)19-14(2)27-22(32-19)16-5-9-18(10-6-16)28-21(29)15-3-7-17(24)8-4-15/h3-10H,11-12H2,1-2H3,(H,28,29)
InChIKeyICRTVPFVELHUMU-UHFFFAOYSA-N
MW476.93 g/mol
LogP6.74
Rot. Bonds7

About (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23020162) has the molecular formula C23H19ClF2N2O3S and a molecular weight of 476.93 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23020162
Molecular FormulaC23H19ClF2N2O3S
Molecular Weight476.93 g/mol
Exact Mass476.08
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1C)=C(F)F
InChIInChI=1S/C23H19ClF2N2O3S/c1-13(20(25)26)11-12-31-23(30)19-14(2)27-22(32-19)16-5-9-18(10-6-16)28-21(29)15-3-7-17(24)8-4-15/h3-10H,11-12H2,1-2H3,(H,28,29)
InChIKeyICRTVPFVELHUMU-UHFFFAOYSA-N
XLogP6.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 108788246
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 30388145
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55877382
methyl 4-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 56762857
1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166212931
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24558728
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 29134816

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 23020162) is (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is CC(CCOC(=O)c1sc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1C)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ICRTVPFVELHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3S/c1-13(20(25)26)11-12-31-23(30)19-14(2)27-22(32-19)16-5-9-18(10-6-16)28-21(29)15-3-7-17(24)8-4-15/h3-10H,11-12H2,1-2H3,(H,28,29).
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.93 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).