2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C16H16N2O4S2 — CID 163498864

IUPAC2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)Oc1ccc2nc(C3=NC(C(=O)OCC=O)CS3)sc2c1
InChIInChI=1S/C16H16N2O4S2/c1-9(2)22-10-3-4-11-13(7-10)24-15(17-11)14-18-12(8-23-14)16(20)21-6-5-19/h3-5,7,9,12H,6,8H2,1-2H3
InChIKeyCSZYVWXFYGXDPJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.69
Rot. Bonds6

About 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 163498864) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID163498864
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)Oc1ccc2nc(C3=NC(C(=O)OCC=O)CS3)sc2c1
InChIInChI=1S/C16H16N2O4S2/c1-9(2)22-10-3-4-11-13(7-10)24-15(17-11)14-18-12(8-23-14)16(20)21-6-5-19/h3-5,7,9,12H,6,8H2,1-2H3
InChIKeyCSZYVWXFYGXDPJ-UHFFFAOYSA-N
XLogP2.69
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate 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

(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 88938193
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797787
2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 68636978
2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797729
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
N-ethyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 155282786
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 163498864) is 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate is CC(C)Oc1ccc2nc(C3=NC(C(=O)OCC=O)CS3)sc2c1.
What is the InChIKey of 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is CSZYVWXFYGXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-9(2)22-10-3-4-11-13(7-10)24-15(17-11)14-18-12(8-23-14)16(20)21-6-5-19/h3-5,7,9,12H,6,8H2,1-2H3.
What are the key properties of 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163498864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).