methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C12H12N2O2S — CID 71778926

IUPACmethyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=c1\sc2cc(C(=O)OC)ccc2n1CC=C
InChIInChI=1S/C12H12N2O2S/c1-3-6-14-9-5-4-8(11(15)16-2)7-10(9)17-12(14)13/h3-5,7,13H,1,6H2,2H3/b13-12-
InChIKeyZOJLPQPDYFAYKL-SEYXRHQNSA-N
MW248.31 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 71778926) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID71778926
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=c1\sc2cc(C(=O)OC)ccc2n1CC=C
InChIInChI=1S/C12H12N2O2S/c1-3-6-14-9-5-4-8(11(15)16-2)7-10(9)17-12(14)13/h3-5,7,13H,1,6H2,2H3/b13-12-
InChIKeyZOJLPQPDYFAYKL-SEYXRHQNSA-N
XLogP2.15
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-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

methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 40849394
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43942617
methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 16848368

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 71778926) is methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is [H]/N=c1\sc2cc(C(=O)OC)ccc2n1CC=C.
What is the InChIKey of methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZOJLPQPDYFAYKL-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-3-6-14-9-5-4-8(11(15)16-2)7-10(9)17-12(14)13/h3-5,7,13H,1,6H2,2H3/b13-12-.
What are the key properties of methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 71778926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).