N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C25H19Cl2N5O2S2 — CID 1200612

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1
InChIInChI=1S/C25H19Cl2N5O2S2/c26-17-9-8-16(19(27)13-17)10-11-28-24(33)20-14-35-22(29-20)15-36-25-31-30-23(21-7-4-12-34-21)32(25)18-5-2-1-3-6-18/h1-9,12-14H,10-11,15H2,(H,28,33)
InChIKeyVOZIKUWOBIFJGT-UHFFFAOYSA-N
MW556.50 g/mol
LogP6.56
Rot. Bonds9

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 1200612) has the molecular formula C25H19Cl2N5O2S2 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID1200612
Molecular FormulaC25H19Cl2N5O2S2
Molecular Weight556.50 g/mol
Exact Mass555.04
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1
InChIInChI=1S/C25H19Cl2N5O2S2/c26-17-9-8-16(19(27)13-17)10-11-28-24(33)20-14-35-22(29-20)15-36-25-31-30-23(21-7-4-12-34-21)32(25)18-5-2-1-3-6-18/h1-9,12-14H,10-11,15H2,(H,28,33)
InChIKeyVOZIKUWOBIFJGT-UHFFFAOYSA-N
XLogP6.56
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3905974
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5034513
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4208404
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 5151758
2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3265050
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4201402
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4516967
N-benzyl-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3543882
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4566955
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 5040069

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 1200612) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VOZIKUWOBIFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2S2/c26-17-9-8-16(19(27)13-17)10-11-28-24(33)20-14-35-22(29-20)15-36-25-31-30-23(21-7-4-12-34-21)32(25)18-5-2-1-3-6-18/h1-9,12-14H,10-11,15H2,(H,28,33).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1200612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).