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

C29H31Cl2FN2O4S — CID 23119198

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCCCC(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C29H31Cl2FN2O4S/c1-17(2)7-5-11-38-12-6-9-19-8-4-10-21(26(19)32)25-16-39-29(33-25)34-27(35)20-14-23(30)22(24(31)15-20)13-18(3)28(36)37/h4,8,10,13-17H,5-7,9,11-12H2,1-3H3,(H,36,37)(H,33,34,35)/b18-13+
InChIKeyJDVSRSRWSPXSPQ-QGOAFFKASA-N
MW593.55 g/mol
LogP8.38
Rot. Bonds13

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119198) has the molecular formula C29H31Cl2FN2O4S and a molecular weight of 593.55 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119198
Molecular FormulaC29H31Cl2FN2O4S
Molecular Weight593.55 g/mol
Exact Mass592.14
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCCCC(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C29H31Cl2FN2O4S/c1-17(2)7-5-11-38-12-6-9-19-8-4-10-21(26(19)32)25-16-39-29(33-25)34-27(35)20-14-23(30)22(24(31)15-20)13-18(3)28(36)37/h4,8,10,13-17H,5-7,9,11-12H2,1-3H3,(H,36,37)(H,33,34,35)/b18-13+
InChIKeyJDVSRSRWSPXSPQ-QGOAFFKASA-N
XLogP8.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119198) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-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-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCCCC(C)C)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is JDVSRSRWSPXSPQ-QGOAFFKASA-N. The full InChI is InChI=1S/C29H31Cl2FN2O4S/c1-17(2)7-5-11-38-12-6-9-19-8-4-10-21(26(19)32)25-16-39-29(33-25)34-27(35)20-14-23(30)22(24(31)15-20)13-18(3)28(36)37/h4,8,10,13-17H,5-7,9,11-12H2,1-3H3,(H,36,37)(H,33,34,35)/b18-13+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 593.55 g/mol, XLogP of 8.38, 13 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-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).