methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C18H16N2O4S2 — CID 40849394

IUPACmethyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H16N2O4S2/c1-3-11-20-15-10-9-13(17(21)24-2)12-16(15)25-18(20)19-26(22,23)14-7-5-4-6-8-14/h3-10,12H,1,11H2,2H3
InChIKeyHQDVOUKHJXZHOB-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 40849394) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID40849394
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H16N2O4S2/c1-3-11-20-15-10-9-13(17(21)24-2)12-16(15)25-18(20)19-26(22,23)14-7-5-4-6-8-14/h3-10,12H,1,11H2,2H3
InChIKeyHQDVOUKHJXZHOB-UHFFFAOYSA-N
XLogP2.96
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonylimino)-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

N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849401
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849398
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
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
(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 40849394) is methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is HQDVOUKHJXZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-3-11-20-15-10-9-13(17(21)24-2)12-16(15)25-18(20)19-26(22,23)14-7-5-4-6-8-14/h3-10,12H,1,11H2,2H3.
What are the key properties of methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40849394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).