ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

C16H16N2O5S3 — CID 40892418

IUPACethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)ccc21
InChIInChI=1S/C16H16N2O5S3/c1-3-23-14(19)10-18-12-7-6-11(22-2)9-13(12)25-16(18)17-26(20,21)15-5-4-8-24-15/h4-9H,3,10H2,1-2H3
InChIKeyRKCRDOCRKWVHBK-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate

ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 40892418) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID40892418
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC Nameethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)ccc21
InChIInChI=1S/C16H16N2O5S3/c1-3-23-14(19)10-18-12-7-6-11(22-2)9-13(12)25-16(18)17-26(20,21)15-5-4-8-24-15/h4-9H,3,10H2,1-2H3
InChIKeyRKCRDOCRKWVHBK-UHFFFAOYSA-N
XLogP2.63
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
ethyl 2-[2-(benzenesulfonylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40849387
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
methyl 2-(6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892400
methyl 2-[(2Z)-6-bromo-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938099
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate (CID 40892418) is ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is RKCRDOCRKWVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S3/c1-3-23-14(19)10-18-12-7-6-11(22-2)9-13(12)25-16(18)17-26(20,21)15-5-4-8-24-15/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 412.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 40892418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).