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

C26H33N3O5S2 — CID 3633502

IUPACethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-7-17-28(18-8-5-2)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(19-24(30)34-6-3)22-11-9-10-12-23(22)35-26/h9-16H,4-8,17-19H2,1-3H3/b27-26-
InChIKeyXCILLDDFVPWODK-RQZHXJHFSA-N
MW531.70 g/mol
LogP4.60
Rot. Bonds12

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

ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3633502) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3633502
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC Nameethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-7-17-28(18-8-5-2)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(19-24(30)34-6-3)22-11-9-10-12-23(22)35-26/h9-16H,4-8,17-19H2,1-3H3/b27-26-
InChIKeyXCILLDDFVPWODK-RQZHXJHFSA-N
XLogP4.60
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.60
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
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4620101
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979372
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102516
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3347818
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231
ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40996495
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4192612
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4219215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3633502) is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XCILLDDFVPWODK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-4-7-17-28(18-8-5-2)36(32,33)21-15-13-20(14-16-21)25(31)27-26-29(19-24(30)34-6-3)22-11-9-10-12-23(22)35-26/h9-16H,4-8,17-19H2,1-3H3/b27-26-.
What are the key properties of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).