[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C22H20ClF2N3O5S2 — CID 134586468

IUPAC[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCCOC=Cc1ccc(F)c(C(C)Nc2cc(F)c(S(=O)(=O)N(C(=O)O)c3cscn3)cc2Cl)c1
InChIInChI=1S/C22H20ClF2N3O5S2/c1-3-33-7-6-14-4-5-17(24)15(8-14)13(2)27-19-10-18(25)20(9-16(19)23)35(31,32)28(22(29)30)21-11-34-12-26-21/h4-13,27H,3H2,1-2H3,(H,29,30)
InChIKeyGITAFXQDKKBPLS-UHFFFAOYSA-N
MW544.00 g/mol
LogP6.13
Rot. Bonds9

About [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 134586468) has the molecular formula C22H20ClF2N3O5S2 and a molecular weight of 544.00 g/mol. Its IUPAC name is [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID134586468
Molecular FormulaC22H20ClF2N3O5S2
Molecular Weight544.00 g/mol
Exact Mass543.05
IUPAC Name[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCCOC=Cc1ccc(F)c(C(C)Nc2cc(F)c(S(=O)(=O)N(C(=O)O)c3cscn3)cc2Cl)c1
InChIInChI=1S/C22H20ClF2N3O5S2/c1-3-33-7-6-14-4-5-17(24)15(8-14)13(2)27-19-10-18(25)20(9-16(19)23)35(31,32)28(22(29)30)21-11-34-12-26-21/h4-13,27H,3H2,1-2H3,(H,29,30)
InChIKeyGITAFXQDKKBPLS-UHFFFAOYSA-N
XLogP6.13
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.00
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic 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 [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 134586468) is [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is CCOC=Cc1ccc(F)c(C(C)Nc2cc(F)c(S(=O)(=O)N(C(=O)O)c3cscn3)cc2Cl)c1.
What is the InChIKey of [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is GITAFXQDKKBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O5S2/c1-3-33-7-6-14-4-5-17(24)15(8-14)13(2)27-19-10-18(25)20(9-16(19)23)35(31,32)28(22(29)30)21-11-34-12-26-21/h4-13,27H,3H2,1-2H3,(H,29,30).
What are the key properties of [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 544.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 134586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).