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

C16H21N3O3S2 — CID 53367396

IUPAC4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOC(CNC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N)OC
InChIInChI=1S/C16H21N3O3S2/c1-9-5-6-10(2)11(7-9)19-14(17)13(24-16(19)23)15(20)18-8-12(21-3)22-4/h5-7,12H,8,17H2,1-4H3,(H,18,20)
InChIKeyLAJPXHFIRFJJCL-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.82
Rot. Bonds6

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

4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 53367396) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID53367396
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOC(CNC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N)OC
InChIInChI=1S/C16H21N3O3S2/c1-9-5-6-10(2)11(7-9)19-14(17)13(24-16(19)23)15(20)18-8-12(21-3)22-4/h5-7,12H,8,17H2,1-4H3,(H,18,20)
InChIKeyLAJPXHFIRFJJCL-UHFFFAOYSA-N
XLogP2.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2,5-dimethylphenyl)-N-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 46287552
methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536978
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536961
N-(2,2-dimethoxyethyl)-4,5-dimethylthiophene-2-carboxamide
CID 60655347
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 3312116
4-amino-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3538175
3-amino-N-(2-methoxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932602
5-bromo-N-(2,2-dimethoxyethyl)-4-methylthiophene-2-carboxamide
CID 79989675
N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide
CID 4564435
N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)benzimidazole-5-carboxamide
CID 3293921
N-(2,2-dimethoxyethyl)-2-hydroxy-3-methylbenzamide
CID 60653247

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 53367396) is 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is COC(CNC(=O)c1sc(=S)n(-c2cc(C)ccc2C)c1N)OC.
What is the InChIKey of 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is LAJPXHFIRFJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-9-5-6-10(2)11(7-9)19-14(17)13(24-16(19)23)15(20)18-8-12(21-3)22-4/h5-7,12H,8,17H2,1-4H3,(H,18,20).
What are the key properties of 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53367396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).