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

C14H17N3O2S2 — CID 665752

IUPAC4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
InChIInChI=1S/C14H17N3O2S2/c1-17-12(15)11(21-14(17)20)13(18)16-8-7-9-3-5-10(19-2)6-4-9/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyZZFFPSIOODLYOM-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.38
Rot. Bonds5

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

4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 665752) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID665752
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
InChIInChI=1S/C14H17N3O2S2/c1-17-12(15)11(21-14(17)20)13(18)16-8-7-9-3-5-10(19-2)6-4-9/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyZZFFPSIOODLYOM-UHFFFAOYSA-N
XLogP2.38
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 665752) is 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1.
What is the InChIKey of 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is ZZFFPSIOODLYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-17-12(15)11(21-14(17)20)13(18)16-8-7-9-3-5-10(19-2)6-4-9/h3-6H,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 665752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).