2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide

C23H20ClN5O2S2 — CID 1325804

IUPAC2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C23H20ClN5O2S2/c1-14-11-20-21(28-29(27-20)16-5-7-17(31-2)8-6-16)12-19(14)25-23(32)26-22(30)13-33-18-9-3-15(24)4-10-18/h3-12H,13H2,1-2H3,(H2,25,26,30,32)
InChIKeyIFSUVPLZAYPLJJ-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.00
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide (PubChem CID 1325804) has the molecular formula C23H20ClN5O2S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
PubChem CID1325804
Molecular FormulaC23H20ClN5O2S2
Molecular Weight498.03 g/mol
Exact Mass497.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C23H20ClN5O2S2/c1-14-11-20-21(28-29(27-20)16-5-7-17(31-2)8-6-16)12-19(14)25-23(32)26-22(30)13-33-18-9-3-15(24)4-10-18/h3-12H,13H2,1-2H3,(H2,25,26,30,32)
InChIKeyIFSUVPLZAYPLJJ-UHFFFAOYSA-N
XLogP5.00
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 55.00
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-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide (CID 1325804) is 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?
The InChIKey is IFSUVPLZAYPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S2/c1-14-11-20-21(28-29(27-20)16-5-7-17(31-2)8-6-16)12-19(14)25-23(32)26-22(30)13-33-18-9-3-15(24)4-10-18/h3-12H,13H2,1-2H3,(H2,25,26,30,32).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide has a molecular weight of 498.03 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 1325804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).