2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

C16H16ClN5O2S2 — CID 56576240

IUPAC2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2csc(COc3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C16H16ClN5O2S2/c1-2-22-13(20-21-16(22)25)7-18-15(23)12-9-26-14(19-12)8-24-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,18,23)(H,21,25)
InChIKeyCKASWPTZZLSLBT-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.58
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 56576240) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID56576240
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2csc(COc3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C16H16ClN5O2S2/c1-2-22-13(20-21-16(22)25)7-18-15(23)12-9-26-14(19-12)8-24-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,18,23)(H,21,25)
InChIKeyCKASWPTZZLSLBT-UHFFFAOYSA-N
XLogP3.58
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (CID 56576240) is 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is CCn1c(CNC(=O)c2csc(COc3ccc(Cl)cc3)n2)n[nH]c1=S.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CKASWPTZZLSLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c1-2-22-13(20-21-16(22)25)7-18-15(23)12-9-26-14(19-12)8-24-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,18,23)(H,21,25).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56576240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).