dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate

C16H14N2O4S3 — CID 7465237

IUPACdimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O4S3/c1-21-14(19)11-8(12(15(20)22-2)25-13(11)17)7-23-16-18-9-5-3-4-6-10(9)24-16/h3-6H,7,17H2,1-2H3
InChIKeyWLTOGHBPMDZNQS-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.81
Rot. Bonds5

About dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate (PubChem CID 7465237) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
PubChem CID7465237
Molecular FormulaC16H14N2O4S3
Molecular Weight394.50 g/mol
Exact Mass394.01
IUPAC Namedimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O4S3/c1-21-14(19)11-8(12(15(20)22-2)25-13(11)17)7-23-16-18-9-5-3-4-6-10(9)24-16/h3-6H,7,17H2,1-2H3
InChIKeyWLTOGHBPMDZNQS-UHFFFAOYSA-N
XLogP3.81
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate 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

methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
dimethyl 5-amino-3-[(2-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 7964665
methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
CID 64898033
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16576018

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate (CID 7465237) is dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2s1.
What is the InChIKey of dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
The InChIKey is WLTOGHBPMDZNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c1-21-14(19)11-8(12(15(20)22-2)25-13(11)17)7-23-16-18-9-5-3-4-6-10(9)24-16/h3-6H,7,17H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate has a molecular weight of 394.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).