ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C27H33N3O5S2 — CID 43941612

IUPACethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C27H33N3O5S2/c1-6-35-24(31)16-30-25-20(5)12-17(2)13-23(25)36-27(30)28-26(32)21-7-9-22(10-8-21)37(33,34)29-14-18(3)11-19(4)15-29/h7-10,12-13,18-19H,6,11,14-16H2,1-5H3/b28-27-
InChIKeyLCXKPXUCAITKFD-DQSJHHFOSA-N
MW543.71 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941612) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43941612
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Nameethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C27H33N3O5S2/c1-6-35-24(31)16-30-25-20(5)12-17(2)13-23(25)36-27(30)28-26(32)21-7-9-22(10-8-21)37(33,34)29-14-18(3)11-19(4)15-29/h7-10,12-13,18-19H,6,11,14-16H2,1-5H3/b28-27-
InChIKeyLCXKPXUCAITKFD-DQSJHHFOSA-N
XLogP4.29
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941608
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946157
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43946233
methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 98147094
ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204509
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979297
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43941612) is ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LCXKPXUCAITKFD-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-6-35-24(31)16-30-25-20(5)12-17(2)13-23(25)36-27(30)28-26(32)21-7-9-22(10-8-21)37(33,34)29-14-18(3)11-19(4)15-29/h7-10,12-13,18-19H,6,11,14-16H2,1-5H3/b28-27-.
What are the key properties of ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 543.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).