[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium

C19H16ClN4O3S2+ — CID 147659884

IUPAC[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium
SMILESCCOC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc([ClH+])c2)n1
InChIInChI=1S/C19H16ClN4O3S2/c1-2-26-18(25)14-10-28-16(21-14)11-29-19-23-22-17(15-7-4-8-27-15)24(19)13-6-3-5-12(20)9-13/h3-10,20H,2,11H2,1H3/q+1
InChIKeyGLDLYGSMQFJYEP-UHFFFAOYSA-N
MW447.95 g/mol
LogP4.15
Rot. Bonds7

About [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium

[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium (PubChem CID 147659884) has the molecular formula C19H16ClN4O3S2+ and a molecular weight of 447.95 g/mol. Its IUPAC name is [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium.

Molecular Properties

Compound Name[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium
PubChem CID147659884
Molecular FormulaC19H16ClN4O3S2+
Molecular Weight447.95 g/mol
Exact Mass447.03
IUPAC Name[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium
SMILESCCOC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc([ClH+])c2)n1
InChIInChI=1S/C19H16ClN4O3S2/c1-2-26-18(25)14-10-28-16(21-14)11-29-19-23-22-17(15-7-4-8-27-15)24(19)13-6-3-5-12(20)9-13/h3-10,20H,2,11H2,1H3/q+1
InChIKeyGLDLYGSMQFJYEP-UHFFFAOYSA-N
XLogP4.15
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
N-ethoxy-2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3420422
(2,6-dimethylmorpholin-4-yl)-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3935182
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-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4516967
[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3523385
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
N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3455606
1-[4-[2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3573886
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031171
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3418496

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium?
The IUPAC name of [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium (CID 147659884) is [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium.
What is the SMILES notation for [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium?
The canonical SMILES for [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium is CCOC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc([ClH+])c2)n1.
What is the InChIKey of [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium?
The InChIKey is GLDLYGSMQFJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN4O3S2/c1-2-26-18(25)14-10-28-16(21-14)11-29-19-23-22-17(15-7-4-8-27-15)24(19)13-6-3-5-12(20)9-13/h3-10,20H,2,11H2,1H3/q+1.
What are the key properties of [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium?
[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium has a molecular weight of 447.95 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium is sourced from PubChem (CID 147659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).