4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C17H15N3OS2 — CID 3049450

IUPAC4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C17H15N3OS2/c18-15-14(16(21)19-13-9-5-2-6-10-13)23-17(22)20(15)11-12-7-3-1-4-8-12/h1-10H,11,18H2,(H,19,21)
InChIKeyAHSWWJMRJVOQCM-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.16
Rot. Bonds4

About 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 3049450) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID3049450
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C17H15N3OS2/c18-15-14(16(21)19-13-9-5-2-6-10-13)23-17(22)20(15)11-12-7-3-1-4-8-12/h1-10H,11,18H2,(H,19,21)
InChIKeyAHSWWJMRJVOQCM-UHFFFAOYSA-N
XLogP4.16
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 3049450) is 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Nc1c(C(=O)Nc2ccccc2)sc(=S)n1Cc1ccccc1.
What is the InChIKey of 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is AHSWWJMRJVOQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c18-15-14(16(21)19-13-9-5-2-6-10-13)23-17(22)20(15)11-12-7-3-1-4-8-12/h1-10H,11,18H2,(H,19,21).
What are the key properties of 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzyl-N-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).