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

C25H23N3O5S2 — CID 121043821

IUPACmethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccccc3)cc1)n2CC(=O)OC
InChIInChI=1S/C25H23N3O5S2/c1-3-17-9-14-21-22(15-17)34-25(28(21)16-23(29)33-2)26-24(30)18-10-12-19(13-11-18)27-35(31,32)20-7-5-4-6-8-20/h4-15,27H,3,16H2,1-2H3/b26-25-
InChIKeyQHCMIGNJFVTEMM-QPLCGJKRSA-N
MW509.61 g/mol
LogP3.98
Rot. Bonds7

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

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043821) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID121043821
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccccc3)cc1)n2CC(=O)OC
InChIInChI=1S/C25H23N3O5S2/c1-3-17-9-14-21-22(15-17)34-25(28(21)16-23(29)33-2)26-24(30)18-10-12-19(13-11-18)27-35(31,32)20-7-5-4-6-8-20/h4-15,27H,3,16H2,1-2H3/b26-25-
InChIKeyQHCMIGNJFVTEMM-QPLCGJKRSA-N
XLogP3.98
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 121043762
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41004589
4-(benzenesulfonamido)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043819
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
ethyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121044545
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560
4-(benzenesulfonamido)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 121043821) is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(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-ethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QHCMIGNJFVTEMM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-3-17-9-14-21-22(15-17)34-25(28(21)16-23(29)33-2)26-24(30)18-10-12-19(13-11-18)27-35(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-ethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 509.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).