N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C13H13N3O2S2 — CID 874417

IUPACN-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc(O)cc2)sc(=S)n1C
InChIInChI=1S/C13H13N3O2S2/c1-8-11(20-13(19)16(8)2)12(18)15-14-7-9-3-5-10(17)6-4-9/h3-7,17H,1-2H3,(H,15,18)
InChIKeyKHFNCXASRHCESJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.59
Rot. Bonds3

About N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 874417) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID874417
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc(O)cc2)sc(=S)n1C
InChIInChI=1S/C13H13N3O2S2/c1-8-11(20-13(19)16(8)2)12(18)15-14-7-9-3-5-10(17)6-4-9/h3-7,17H,1-2H3,(H,15,18)
InChIKeyKHFNCXASRHCESJ-UHFFFAOYSA-N
XLogP2.59
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 874417) is N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NN=Cc2ccc(O)cc2)sc(=S)n1C.
What is the InChIKey of N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is KHFNCXASRHCESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-8-11(20-13(19)16(8)2)12(18)15-14-7-9-3-5-10(17)6-4-9/h3-7,17H,1-2H3,(H,15,18).
What are the key properties of N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methylideneamino]-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 874417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).