methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate

C23H25N3O5S2 — CID 5017372

IUPACmethyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2C
InChIInChI=1S/C23H25N3O5S2/c1-15-6-4-5-13-26(15)33(29,30)18-10-7-16(8-11-18)21(27)24-23-25(2)19-12-9-17(22(28)31-3)14-20(19)32-23/h7-12,14-15H,4-6,13H2,1-3H3/b24-23-
InChIKeyVBPZTOMWHSEIOU-VHXPQNKSSA-N
MW487.60 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5017372) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID5017372
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Namemethyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2C
InChIInChI=1S/C23H25N3O5S2/c1-15-6-4-5-13-26(15)33(29,30)18-10-7-16(8-11-18)21(27)24-23-25(2)19-12-9-17(22(28)31-3)14-20(19)32-23/h7-12,14-15H,4-6,13H2,1-3H3/b24-23-
InChIKeyVBPZTOMWHSEIOU-VHXPQNKSSA-N
XLogP3.33
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2E)-2-{[3-(benzenesulfonyl)propanoyl]imino}-3-methyl-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 24892362
methyl (2E)-2-{[3-(benzenesulfonyl)propanoyl]imino}-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 24892704
Methyl 3-methyl-2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152595
(E)-ethyl 3-methyl-2-(pivaloylimino)-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2104943
(E)-methyl 3-methyl-2-((4-(pyrrolidin-1-ylsulfonyl)benzoyl)imino)-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2057472
(E)-methyl 2-((4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoyl)imino)-3-methyl-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2152601
Methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152612
(E)-N-(3,6-dimethylbenzo[d]thiazol-2(3H)-ylidene)-4-(morpholinosulfonyl)benzamide
CID 2330254
(Z)-methyl 2-((2-(acetylthio)acetyl)imino)-3-methyl-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 3426440
Methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3439932
(Z)-methyl 2-((2-(acetylthio)acetyl)imino)-3-(2-methoxy-2-oxoethyl)-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 3441005
(Z)-methyl 2-((2-phenylacetyl)imino)-3-(prop-2-yn-1-yl)-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 4997987

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 5017372) is methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2C.
What is the InChIKey of methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is VBPZTOMWHSEIOU-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-15-6-4-5-13-26(15)33(29,30)18-10-7-16(8-11-18)21(27)24-23-25(2)19-12-9-17(22(28)31-3)14-20(19)32-23/h7-12,14-15H,4-6,13H2,1-3H3/b24-23-.
What are the key properties of methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).