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

C27H35N3O6S2 — CID 4620101

IUPACethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C27H35N3O6S2/c1-5-8-16-29(17-9-6-2)38(33,34)22-13-10-20(11-14-22)26(32)28-27-30(19-25(31)36-7-3)23-15-12-21(35-4)18-24(23)37-27/h10-15,18H,5-9,16-17,19H2,1-4H3/b28-27-
InChIKeyGOFIKTRPXSNKCB-DQSJHHFOSA-N
MW561.73 g/mol
LogP4.61
Rot. Bonds13

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

ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4620101) has the molecular formula C27H35N3O6S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID4620101
Molecular FormulaC27H35N3O6S2
Molecular Weight561.73 g/mol
Exact Mass561.20
IUPAC Nameethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C27H35N3O6S2/c1-5-8-16-29(17-9-6-2)38(33,34)22-13-10-20(11-14-22)26(32)28-27-30(19-25(31)36-7-3)23-15-12-21(35-4)18-24(23)37-27/h10-15,18H,5-9,16-17,19H2,1-4H3/b28-27-
InChIKeyGOFIKTRPXSNKCB-DQSJHHFOSA-N
XLogP4.61
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979372
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4219215
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4533443
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3347818
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102516
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
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 4620101) is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GOFIKTRPXSNKCB-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H35N3O6S2/c1-5-8-16-29(17-9-6-2)38(33,34)22-13-10-20(11-14-22)26(32)28-27-30(19-25(31)36-7-3)23-15-12-21(35-4)18-24(23)37-27/h10-15,18H,5-9,16-17,19H2,1-4H3/b28-27-.
What are the key properties of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 561.73 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4620101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).