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

C23H27N3O5S2 — CID 4131202

IUPACmethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C23H27N3O5S2/c1-4-14-25(15-5-2)33(29,30)18-12-10-17(11-13-18)22(28)24-23-26(16-21(27)31-3)19-8-6-7-9-20(19)32-23/h6-13H,4-5,14-16H2,1-3H3/b24-23-
InChIKeySLQINEDGGKRTAD-VHXPQNKSSA-N
MW489.62 g/mol
LogP3.43
Rot. Bonds9

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

methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4131202) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4131202
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Namemethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C23H27N3O5S2/c1-4-14-25(15-5-2)33(29,30)18-12-10-17(11-13-18)22(28)24-23-26(16-21(27)31-3)19-8-6-7-9-20(19)32-23/h6-13H,4-5,14-16H2,1-3H3/b24-23-
InChIKeySLQINEDGGKRTAD-VHXPQNKSSA-N
XLogP3.43
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3397967
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102324
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3347818
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4174015
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4131202) is methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SLQINEDGGKRTAD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-4-14-25(15-5-2)33(29,30)18-12-10-17(11-13-18)22(28)24-23-26(16-21(27)31-3)19-8-6-7-9-20(19)32-23/h6-13H,4-5,14-16H2,1-3H3/b24-23-.
What are the key properties of methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 489.62 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4131202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).