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

C21H19Cl2N5O2S2 — CID 3905974

IUPAC2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O2S2/c1-12(2)9-24-20(29)15-10-31-18(25-15)11-32-21-27-26-19(17-4-3-7-30-17)28(21)16-6-5-13(22)8-14(16)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,29)
InChIKeyWKBXWEDCAVYCJT-UHFFFAOYSA-N
MW508.46 g/mol
LogP5.97
Rot. Bonds8

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

2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 3905974) has the molecular formula C21H19Cl2N5O2S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID3905974
Molecular FormulaC21H19Cl2N5O2S2
Molecular Weight508.46 g/mol
Exact Mass507.04
IUPAC Name2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O2S2/c1-12(2)9-24-20(29)15-10-31-18(25-15)11-32-21-27-26-19(17-4-3-7-30-17)28(21)16-6-5-13(22)8-14(16)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,29)
InChIKeyWKBXWEDCAVYCJT-UHFFFAOYSA-N
XLogP5.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(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-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4201402
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-(2,5-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-(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
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-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4007993
N-(2-fluorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200105
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031171
2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3902110

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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 3905974) is 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=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-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WKBXWEDCAVYCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2S2/c1-12(2)9-24-20(29)15-10-31-18(25-15)11-32-21-27-26-19(17-4-3-7-30-17)28(21)16-6-5-13(22)8-14(16)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,29).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 508.46 g/mol, XLogP of 5.97, 8 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-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3905974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).