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

C15H13BrN4O2S2 — CID 45028463

IUPAC4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC/C(=N/NC(=O)c1sc(=S)n(C)c1N)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H13BrN4O2S2/c1-7(11-6-8-5-9(16)3-4-10(8)22-11)18-19-14(21)12-13(17)20(2)15(23)24-12/h3-6H,17H2,1-2H3,(H,19,21)/b18-7-
InChIKeyBYFKBUGYGOMOSQ-WSVATBPTSA-N
MW425.33 g/mol
LogP4.06
Rot. Bonds3

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

4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 45028463) has the molecular formula C15H13BrN4O2S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID45028463
Molecular FormulaC15H13BrN4O2S2
Molecular Weight425.33 g/mol
Exact Mass423.97
IUPAC Name4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC/C(=N/NC(=O)c1sc(=S)n(C)c1N)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H13BrN4O2S2/c1-7(11-6-8-5-9(16)3-4-10(8)22-11)18-19-14(21)12-13(17)20(2)15(23)24-12/h3-6H,17H2,1-2H3,(H,19,21)/b18-7-
InChIKeyBYFKBUGYGOMOSQ-WSVATBPTSA-N
XLogP4.06
TPSA85.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.06
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-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 45028463) is 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-1-(5-bromo-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)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is BYFKBUGYGOMOSQ-WSVATBPTSA-N. The full InChI is InChI=1S/C15H13BrN4O2S2/c1-7(11-6-8-5-9(16)3-4-10(8)22-11)18-19-14(21)12-13(17)20(2)15(23)24-12/h3-6H,17H2,1-2H3,(H,19,21)/b18-7-.
What are the key properties of 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45028463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).