O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate

C19H19N3O2S3 — CID 17271421

IUPACO-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
SMILESC=CCN(C(=O)CSC(=S)OCC)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C19H19N3O2S3/c1-3-9-22(17(23)12-27-19(25)24-4-2)18-21-16(11-26-18)14-10-20-15-8-6-5-7-13(14)15/h3,5-8,10-11,20H,1,4,9,12H2,2H3
InChIKeyYYFCNPZSWOGCCL-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.86
Rot. Bonds7

About O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 17271421) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
PubChem CID17271421
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC NameO-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
SMILESC=CCN(C(=O)CSC(=S)OCC)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C19H19N3O2S3/c1-3-9-22(17(23)12-27-19(25)24-4-2)18-21-16(11-26-18)14-10-20-15-8-6-5-7-13(14)15/h3,5-8,10-11,20H,1,4,9,12H2,2H3
InChIKeyYYFCNPZSWOGCCL-UHFFFAOYSA-N
XLogP4.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
CID 17271420
2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 17271418
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17271438
ethyl 4-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 60529056
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate
CID 47074172
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
2-(2,4-dimethylquinolin-3-yl)-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 17425049
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 8839544
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate (CID 17271421) is O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate is C=CCN(C(=O)CSC(=S)OCC)c1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is YYFCNPZSWOGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-3-9-22(17(23)12-27-19(25)24-4-2)18-21-16(11-26-18)14-10-20-15-8-6-5-7-13(14)15/h3,5-8,10-11,20H,1,4,9,12H2,2H3.
What are the key properties of O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 417.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 17271421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).