4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C13H14N4O3S2 — CID 2814588

IUPAC4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2sc(=S)n(C)c2N)ccc1O
InChIInChI=1S/C13H14N4O3S2/c1-17-11(14)10(22-13(17)21)12(19)16-15-6-7-3-4-8(18)9(5-7)20-2/h3-6,18H,14H2,1-2H3,(H,16,19)
InChIKeyJLMZIKHDTVQBHQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.88
Rot. Bonds4

About 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 2814588) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID2814588
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2sc(=S)n(C)c2N)ccc1O
InChIInChI=1S/C13H14N4O3S2/c1-17-11(14)10(22-13(17)21)12(19)16-15-6-7-3-4-8(18)9(5-7)20-2/h3-6,18H,14H2,1-2H3,(H,16,19)
InChIKeyJLMZIKHDTVQBHQ-UHFFFAOYSA-N
XLogP1.88
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 2814588) is 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1cc(C=NNC(=O)c2sc(=S)n(C)c2N)ccc1O.
What is the InChIKey of 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is JLMZIKHDTVQBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-17-11(14)10(22-13(17)21)12(19)16-15-6-7-3-4-8(18)9(5-7)20-2/h3-6,18H,14H2,1-2H3,(H,16,19).
What are the key properties of 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2814588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).