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

C27H23Cl2N5O2S2 — CID 4201402

IUPAC2-[[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
SMILESCC(CCc1ccccc1)NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O2S2/c1-17(9-10-18-6-3-2-4-7-18)30-26(35)21-15-37-24(31-21)16-38-27-33-32-25(23-8-5-13-36-23)34(27)22-12-11-19(28)14-20(22)29/h2-8,11-15,17H,9-10,16H2,1H3,(H,30,35)
InChIKeyMZFGLLSQCWOKME-UHFFFAOYSA-N
MW584.55 g/mol
LogP7.33
Rot. Bonds10

About 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

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 (PubChem CID 4201402) has the molecular formula C27H23Cl2N5O2S2 and a molecular weight of 584.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID4201402
Molecular FormulaC27H23Cl2N5O2S2
Molecular Weight584.55 g/mol
Exact Mass583.07
IUPAC Name2-[[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
SMILESCC(CCc1ccccc1)NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O2S2/c1-17(9-10-18-6-3-2-4-7-18)30-26(35)21-15-37-24(31-21)16-38-27-33-32-25(23-8-5-13-36-23)34(27)22-12-11-19(28)14-20(22)29/h2-8,11-15,17H,9-10,16H2,1H3,(H,30,35)
InChIKeyMZFGLLSQCWOKME-UHFFFAOYSA-N
XLogP7.33
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3996253
2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4007993
2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 3973308
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
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-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3883967
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-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5116754
(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3973309

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCc1ccccc1)NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is MZFGLLSQCWOKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2S2/c1-17(9-10-18-6-3-2-4-7-18)30-26(35)21-15-37-24(31-21)16-38-27-33-32-25(23-8-5-13-36-23)34(27)22-12-11-19(28)14-20(22)29/h2-8,11-15,17H,9-10,16H2,1H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 584.55 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4201402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).