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

C25H29N3O5S2 — CID 3523549

IUPACethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2CC
InChIInChI=1S/C25H29N3O5S2/c1-4-27-21-14-11-19(24(30)33-5-2)16-22(21)34-25(27)26-23(29)18-9-12-20(13-10-18)35(31,32)28-15-7-6-8-17(28)3/h9-14,16-17H,4-8,15H2,1-3H3/b26-25-
InChIKeyLRBPDXOHZMPFAF-QPLCGJKRSA-N
MW515.66 g/mol
LogP4.20
Rot. Bonds6

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

ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3523549) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID3523549
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Nameethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2CC
InChIInChI=1S/C25H29N3O5S2/c1-4-27-21-14-11-19(24(30)33-5-2)16-22(21)34-25(27)26-23(29)18-9-12-20(13-10-18)35(31,32)28-15-7-6-8-17(28)3/h9-14,16-17H,4-8,15H2,1-3H3/b26-25-
InChIKeyLRBPDXOHZMPFAF-QPLCGJKRSA-N
XLogP4.20
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452
ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 5206397
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3409055
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3450484
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 3523549) is ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3C)cc1)n2CC.
What is the InChIKey of ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is LRBPDXOHZMPFAF-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-4-27-21-14-11-19(24(30)33-5-2)16-22(21)34-25(27)26-23(29)18-9-12-20(13-10-18)35(31,32)28-15-7-6-8-17(28)3/h9-14,16-17H,4-8,15H2,1-3H3/b26-25-.
What are the key properties of ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3523549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).