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

C24H17ClFN5O2S2 — CID 3973308

IUPAC2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)Nc3ccccc3F)cs2)nnc1-c1ccco1
InChIInChI=1S/C24H17ClFN5O2S2/c1-14-8-9-15(25)11-19(14)31-22(20-7-4-10-33-20)29-30-24(31)35-13-21-27-18(12-34-21)23(32)28-17-6-3-2-5-16(17)26/h2-12H,13H2,1H3,(H,28,32)
InChIKeyMMLFNFHLSYTGKT-UHFFFAOYSA-N
MW526.02 g/mol
LogP6.63
Rot. Bonds7

About 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

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 (PubChem CID 3973308) has the molecular formula C24H17ClFN5O2S2 and a molecular weight of 526.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID3973308
Molecular FormulaC24H17ClFN5O2S2
Molecular Weight526.02 g/mol
Exact Mass525.05
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)Nc3ccccc3F)cs2)nnc1-c1ccco1
InChIInChI=1S/C24H17ClFN5O2S2/c1-14-8-9-15(25)11-19(14)31-22(20-7-4-10-33-20)29-30-24(31)35-13-21-27-18(12-34-21)23(32)28-17-6-3-2-5-16(17)26/h2-12H,13H2,1H3,(H,28,32)
InChIKeyMMLFNFHLSYTGKT-UHFFFAOYSA-N
XLogP6.63
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[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-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
N-ethoxy-2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3420422
(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4637556
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-[[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-(2,4-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-(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
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)Nc3ccccc3F)cs2)nnc1-c1ccco1.
What is the InChIKey of 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?
The InChIKey is MMLFNFHLSYTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O2S2/c1-14-8-9-15(25)11-19(14)31-22(20-7-4-10-33-20)29-30-24(31)35-13-21-27-18(12-34-21)23(32)28-17-6-3-2-5-16(17)26/h2-12H,13H2,1H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 526.02 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3973308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).