4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C20H21N3O2S2 — CID 46287552

IUPAC4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N
InChIInChI=1S/C20H21N3O2S2/c1-4-25-16-8-6-5-7-14(16)22-19(24)17-18(21)23(20(26)27-17)15-11-12(2)9-10-13(15)3/h5-11H,4,21H2,1-3H3,(H,22,24)
InChIKeyGKLWDYIEJLKZRZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.12
Rot. Bonds5

About 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 46287552) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID46287552
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N
InChIInChI=1S/C20H21N3O2S2/c1-4-25-16-8-6-5-7-14(16)22-19(24)17-18(21)23(20(26)27-17)15-11-12(2)9-10-13(15)3/h5-11H,4,21H2,1-3H3,(H,22,24)
InChIKeyGKLWDYIEJLKZRZ-UHFFFAOYSA-N
XLogP5.12
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 46287552) is 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCOc1ccccc1NC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N.
What is the InChIKey of 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is GKLWDYIEJLKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-4-25-16-8-6-5-7-14(16)22-19(24)17-18(21)23(20(26)27-17)15-11-12(2)9-10-13(15)3/h5-11H,4,21H2,1-3H3,(H,22,24).
What are the key properties of 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46287552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).