(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

About (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119373) has the molecular formula C27H25Cl2FN2O4S and a molecular weight of 563.48 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID	23119373
Molecular Formula	C27H25Cl2FN2O4S
Molecular Weight	563.48 g/mol
Exact Mass	562.09
IUPAC Name	(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILES	C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(OCC4CCCCC4)c3F)cs2)cc1Cl)C(=O)O
InChI	InChI=1S/C27H25Cl2FN2O4S/c1-15(26(34)35)10-19-20(28)11-17(12-21(19)29)25(33)32-27-31-22(14-37-27)18-8-5-9-23(24(18)30)36-13-16-6-3-2-4-7-16/h5,8-12,14,16H,2-4,6-7,13H2,1H3,(H,34,35)(H,31,32,33)/b15-10+
InChIKey	WYYSQFVGEZPCRW-XNTDXEJSSA-N
XLogP	7.96
TPSA	88.52 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119373) is (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(OCC4CCCCC4)c3F)cs2)cc1Cl)C(=O)O.

What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is WYYSQFVGEZPCRW-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O4S/c1-15(26(34)35)10-19-20(28)11-17(12-21(19)29)25(33)32-27-31-22(14-37-27)18-8-5-9-23(24(18)30)36-13-16-6-3-2-4-7-16/h5,8-12,14,16H,2-4,6-7,13H2,1H3,(H,34,35)(H,31,32,33)/b15-10+.

What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 563.48 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).