4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C15H14N4O2S2 — CID 45028456

IUPAC4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1sc(=S)n(C)c1N)c1cc2ccccc2o1
InChIInChI=1S/C15H14N4O2S2/c1-8(11-7-9-5-3-4-6-10(9)21-11)17-18-14(20)12-13(16)19(2)15(22)23-12/h3-7H,16H2,1-2H3,(H,18,20)/b17-8+
InChIKeyAQSZUMCWAYOGAN-CAOOACKPSA-N
MW346.44 g/mol
LogP3.30
Rot. Bonds3

About 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 45028456) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID45028456
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1sc(=S)n(C)c1N)c1cc2ccccc2o1
InChIInChI=1S/C15H14N4O2S2/c1-8(11-7-9-5-3-4-6-10(9)21-11)17-18-14(20)12-13(16)19(2)15(22)23-12/h3-7H,16H2,1-2H3,(H,18,20)/b17-8+
InChIKeyAQSZUMCWAYOGAN-CAOOACKPSA-N
XLogP3.30
TPSA85.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 45028456) is 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C/C(=N\NC(=O)c1sc(=S)n(C)c1N)c1cc2ccccc2o1.
What is the InChIKey of 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is AQSZUMCWAYOGAN-CAOOACKPSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-8(11-7-9-5-3-4-6-10(9)21-11)17-18-14(20)12-13(16)19(2)15(22)23-12/h3-7H,16H2,1-2H3,(H,18,20)/b17-8+.
What are the key properties of 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45028456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).