methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate

C17H19N3O3S2 — CID 27536961

IUPACmethyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(N)c(C(=O)N3CCCC3)sc2=S)c1
InChIInChI=1S/C17H19N3O3S2/c1-10-5-6-11(16(22)23-2)9-12(10)20-14(18)13(25-17(20)24)15(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyGRCXLCFDHJKZGY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.18
Rot. Bonds3

About methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate

methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate (PubChem CID 27536961) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
PubChem CID27536961
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Namemethyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(N)c(C(=O)N3CCCC3)sc2=S)c1
InChIInChI=1S/C17H19N3O3S2/c1-10-5-6-11(16(22)23-2)9-12(10)20-14(18)13(25-17(20)24)15(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyGRCXLCFDHJKZGY-UHFFFAOYSA-N
XLogP3.18
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536978
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287520
[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 3044319
[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 42585324
[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287527
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
4-amino-N-(2,2-dimethoxyethyl)-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 53367396
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
CID 54724193
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate (CID 27536961) is methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(N)c(C(=O)N3CCCC3)sc2=S)c1.
What is the InChIKey of methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
The InChIKey is GRCXLCFDHJKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-10-5-6-11(16(22)23-2)9-12(10)20-14(18)13(25-17(20)24)15(21)19-7-3-4-8-19/h5-6,9H,3-4,7-8,18H2,1-2H3.
What are the key properties of methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate?
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate has a molecular weight of 377.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate is sourced from PubChem (CID 27536961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).