methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

C24H26ClN3O5S2 — CID 43942093

IUPACmethyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C24H26ClN3O5S2/c1-15-11-16(2)13-27(12-15)35(31,32)18-9-7-17(8-10-18)23(30)26-24-28(14-21(29)33-3)22-19(25)5-4-6-20(22)34-24/h4-10,15-16H,11-14H2,1-3H3/b26-24-
InChIKeyKWSFQCZRQLATJX-LCUIJRPUSA-N
MW536.08 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942093) has the molecular formula C24H26ClN3O5S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43942093
Molecular FormulaC24H26ClN3O5S2
Molecular Weight536.08 g/mol
Exact Mass535.10
IUPAC Namemethyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C24H26ClN3O5S2/c1-15-11-16(2)13-27(12-15)35(31,32)18-9-7-17(8-10-18)23(30)26-24-28(14-21(29)33-3)22-19(25)5-4-6-20(22)34-24/h4-10,15-16H,11-14H2,1-3H3/b26-24-
InChIKeyKWSFQCZRQLATJX-LCUIJRPUSA-N
XLogP3.94
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41049583
ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941608
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43942032
methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942008
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081
methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 98147094
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946236
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43941612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43942093) is methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KWSFQCZRQLATJX-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H26ClN3O5S2/c1-15-11-16(2)13-27(12-15)35(31,32)18-9-7-17(8-10-18)23(30)26-24-28(14-21(29)33-3)22-19(25)5-4-6-20(22)34-24/h4-10,15-16H,11-14H2,1-3H3/b26-24-.
What are the key properties of methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 536.08 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).