ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C25H30N4O7S3 — CID 98147121

IUPACethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C25H30N4O7S3/c1-3-18-7-5-6-14-29(18)39(34,35)19-10-8-17(9-11-19)24(31)27-25-28(16-23(30)36-4-2)21-13-12-20(38(26,32)33)15-22(21)37-25/h8-13,15,18H,3-7,14,16H2,1-2H3,(H2,26,32,33)/b27-25-/t18-/m1/s1
InChIKeyLYUUFGAPZKZPOH-BXTVSJRGSA-N
MW594.74 g/mol
LogP2.61
Rot. Bonds8

About ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 98147121) has the molecular formula C25H30N4O7S3 and a molecular weight of 594.74 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID98147121
Molecular FormulaC25H30N4O7S3
Molecular Weight594.74 g/mol
Exact Mass594.13
IUPAC Nameethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C25H30N4O7S3/c1-3-18-7-5-6-14-29(18)39(34,35)19-10-8-17(9-11-19)24(31)27-25-28(16-23(30)36-4-2)21-13-12-20(38(26,32)33)15-22(21)37-25/h8-13,15,18H,3-7,14,16H2,1-2H3,(H2,26,32,33)/b27-25-/t18-/m1/s1
InChIKeyLYUUFGAPZKZPOH-BXTVSJRGSA-N
XLogP2.61
TPSA158.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3373925
ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739
methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452
ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941876
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979212
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979842
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978322
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43980083
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 98147121) is ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LYUUFGAPZKZPOH-BXTVSJRGSA-N. The full InChI is InChI=1S/C25H30N4O7S3/c1-3-18-7-5-6-14-29(18)39(34,35)19-10-8-17(9-11-19)24(31)27-25-28(16-23(30)36-4-2)21-13-12-20(38(26,32)33)15-22(21)37-25/h8-13,15,18H,3-7,14,16H2,1-2H3,(H2,26,32,33)/b27-25-/t18-/m1/s1.
What are the key properties of ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 594.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 98147121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).