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

C13H14N4O3S2 — CID 135448377

IUPAC4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=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)/b15-6+
InChIKeyJLMZIKHDTVQBHQ-GIDUJCDVSA-N
MW338.41 g/mol
LogP1.88
Rot. Bonds4

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

4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 135448377) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID135448377
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=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)/b15-6+
InChIKeyJLMZIKHDTVQBHQ-GIDUJCDVSA-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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Related Compounds

Tyrosinase-IN-1
CID 137138791
3-[(4-Hydroxy-3-methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 135411613
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
4-Hydroxy-3-methoxybenzaldehyde (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)hydrazone
CID 135517027
Nsc216984
CID 135491260
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 136104491
6-[(4-Hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 2815078
6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135448385
N'-(4-Hydroxy-3-methoxybenzylidene)acetohydrazide monohydrate
CID 139077381
(5E)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713509
(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713540
3-[(4-Hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206894

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 135448377) is 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2sc(=S)n(C)c2N)ccc1O.
What is the InChIKey of 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is JLMZIKHDTVQBHQ-GIDUJCDVSA-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)/b15-6+.
What are the key properties of 4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[(E)-(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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135448377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).