5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide

C19H15ClN6O2S2 — CID 24667446

IUPAC5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H15ClN6O2S2/c1-3-8-26-16(23-24-19(26)29)15-10(2)21-18(30-15)22-17(27)13-9-14(28-25-13)11-4-6-12(20)7-5-11/h3-7,9H,1,8H2,2H3,(H,24,29)(H,21,22,27)
InChIKeyOHQWYPXQFBZBKI-UHFFFAOYSA-N
MW458.96 g/mol
LogP5.12
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide

5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 24667446) has the molecular formula C19H15ClN6O2S2 and a molecular weight of 458.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID24667446
Molecular FormulaC19H15ClN6O2S2
Molecular Weight458.96 g/mol
Exact Mass458.04
IUPAC Name5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H15ClN6O2S2/c1-3-8-26-16(23-24-19(26)29)15-10(2)21-18(30-15)22-17(27)13-9-14(28-25-13)11-4-6-12(20)7-5-11/h3-7,9H,1,8H2,2H3,(H,24,29)(H,21,22,27)
InChIKeyOHQWYPXQFBZBKI-UHFFFAOYSA-N
XLogP5.12
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide (CID 24667446) is 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide is C=CCn1c(-c2sc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2C)n[nH]c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is OHQWYPXQFBZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2S2/c1-3-8-26-16(23-24-19(26)29)15-10(2)21-18(30-15)22-17(27)13-9-14(28-25-13)11-4-6-12(20)7-5-11/h3-7,9H,1,8H2,2H3,(H,24,29)(H,21,22,27).
What are the key properties of 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide?
5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 458.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24667446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).