1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea

C27H31ClF3N5O2S — CID 20815215

IUPAC1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C27H31ClF3N5O2S/c28-22-8-4-20(5-9-22)18-34-26-36(16-3-12-32-25(37)33-13-17-35-14-1-2-15-35)24(19-39-26)21-6-10-23(11-7-21)38-27(29,30)31/h4-11,19H,1-3,12-18H2,(H2,32,33,37)/b34-26-
InChIKeyMLCIRRFBLGFZKV-CLIDGEQKSA-N
MW582.09 g/mol
LogP5.65
Rot. Bonds11

About 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 20815215) has the molecular formula C27H31ClF3N5O2S and a molecular weight of 582.09 g/mol. Its IUPAC name is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID20815215
Molecular FormulaC27H31ClF3N5O2S
Molecular Weight582.09 g/mol
Exact Mass581.18
IUPAC Name1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C27H31ClF3N5O2S/c28-22-8-4-20(5-9-22)18-34-26-36(16-3-12-32-25(37)33-13-17-35-14-1-2-15-35)24(19-39-26)21-6-10-23(11-7-21)38-27(29,30)31/h4-11,19H,1-3,12-18H2,(H2,32,33,37)/b34-26-
InChIKeyMLCIRRFBLGFZKV-CLIDGEQKSA-N
XLogP5.65
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea 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 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 20815215) is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCN1CCCC1.
What is the InChIKey of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is MLCIRRFBLGFZKV-CLIDGEQKSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2S/c28-22-8-4-20(5-9-22)18-34-26-36(16-3-12-32-25(37)33-13-17-35-14-1-2-15-35)24(19-39-26)21-6-10-23(11-7-21)38-27(29,30)31/h4-11,19H,1-3,12-18H2,(H2,32,33,37)/b34-26-.
What are the key properties of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 582.09 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 20815215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).