methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H18N2O5S2 — CID 41005255

IUPACmethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)26-2)15-6-4-5-7-16(15)27-19/h4-11H,3,12H2,1-2H3/b20-19-
InChIKeyCIKPBOVQDWCVQP-VXPUYCOJSA-N
MW418.50 g/mol
LogP2.41
Rot. Bonds5

About methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41005255) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41005255
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Namemethyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)26-2)15-6-4-5-7-16(15)27-19/h4-11H,3,12H2,1-2H3/b20-19-
InChIKeyCIKPBOVQDWCVQP-VXPUYCOJSA-N
XLogP2.41
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4131202
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3397967
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41005255) is methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CIKPBOVQDWCVQP-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)26-2)15-6-4-5-7-16(15)27-19/h4-11H,3,12H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 418.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41005255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).