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

C26H25N3O5S2 — CID 3397967

IUPACmethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C26H25N3O5S2/c1-3-28(17-19-9-5-4-6-10-19)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(18-24(30)34-2)22-11-7-8-12-23(22)35-26/h4-16H,3,17-18H2,1-2H3/b27-26-
InChIKeyLAKHCHGDJGHPJQ-RQZHXJHFSA-N
MW523.64 g/mol
LogP3.83
Rot. Bonds8

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

methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3397967) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3397967
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Namemethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C26H25N3O5S2/c1-3-28(17-19-9-5-4-6-10-19)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(18-24(30)34-2)22-11-7-8-12-23(22)35-26/h4-16H,3,17-18H2,1-2H3/b27-26-
InChIKeyLAKHCHGDJGHPJQ-RQZHXJHFSA-N
XLogP3.83
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-1,3-benzothiazol-3-yl]acetate
CID 41005255
ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5054994
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4124533
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 5192592
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985156
methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41006831
methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5157273
4-[benzyl(ethyl)sulfamoyl]-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41001497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3397967) is methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LAKHCHGDJGHPJQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-3-28(17-19-9-5-4-6-10-19)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(18-24(30)34-2)22-11-7-8-12-23(22)35-26/h4-16H,3,17-18H2,1-2H3/b27-26-.
What are the key properties of methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 523.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3397967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).