methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

C25H23N3O6S2 — CID 121043762

IUPACmethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccccc3)cc1)n2CC(=O)OC
InChIInChI=1S/C25H23N3O6S2/c1-3-34-19-13-14-21-22(15-19)35-25(28(21)16-23(29)33-2)26-24(30)17-9-11-18(12-10-17)27-36(31,32)20-7-5-4-6-8-20/h4-15,27H,3,16H2,1-2H3/b26-25-
InChIKeyBXDAUTJALLLABX-QPLCGJKRSA-N
MW525.61 g/mol
LogP3.82
Rot. Bonds8

About methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043762) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID121043762
Molecular FormulaC25H23N3O6S2
Molecular Weight525.61 g/mol
Exact Mass525.10
IUPAC Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccccc3)cc1)n2CC(=O)OC
InChIInChI=1S/C25H23N3O6S2/c1-3-34-19-13-14-21-22(15-19)35-25(28(21)16-23(29)33-2)26-24(30)17-9-11-18(12-10-17)27-36(31,32)20-7-5-4-6-8-20/h4-15,27H,3,16H2,1-2H3/b26-25-
InChIKeyBXDAUTJALLLABX-QPLCGJKRSA-N
XLogP3.82
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 121043821
methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043403
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41004589
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5067551
ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121044166
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433
ethyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121044545
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044195
4-(benzenesulfonamido)-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 121043762) is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccccc3)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BXDAUTJALLLABX-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-3-34-19-13-14-21-22(15-19)35-25(28(21)16-23(29)33-2)26-24(30)17-9-11-18(12-10-17)27-36(31,32)20-7-5-4-6-8-20/h4-15,27H,3,16H2,1-2H3/b26-25-.
What are the key properties of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 525.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).