ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C28H29N3O5S2 — CID 43941705

IUPACethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C28H29N3O5S2/c1-3-36-25(32)18-31-24-13-10-20-6-4-5-7-23(20)26(24)37-28(31)29-27(33)21-8-11-22(12-9-21)38(34,35)30-16-14-19(2)15-17-30/h4-13,19H,3,14-18H2,1-2H3/b29-28-
InChIKeyRBQYUWPQNUHMMW-ZIADKAODSA-N
MW551.69 g/mol
LogP4.58
Rot. Bonds6

About ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 43941705) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID43941705
Molecular FormulaC28H29N3O5S2
Molecular Weight551.69 g/mol
Exact Mass551.15
IUPAC Nameethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C28H29N3O5S2/c1-3-36-25(32)18-31-24-13-10-20-6-4-5-7-23(20)26(24)37-28(31)29-27(33)21-8-11-22(12-9-21)38(34,35)30-16-14-19(2)15-17-30/h4-13,19H,3,14-18H2,1-2H3/b29-28-
InChIKeyRBQYUWPQNUHMMW-ZIADKAODSA-N
XLogP4.58
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631
ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941586
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 41202574
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 41057046
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 43941705) is ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is RBQYUWPQNUHMMW-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-3-36-25(32)18-31-24-13-10-20-6-4-5-7-23(20)26(24)37-28(31)29-27(33)21-8-11-22(12-9-21)38(34,35)30-16-14-19(2)15-17-30/h4-13,19H,3,14-18H2,1-2H3/b29-28-.
What are the key properties of ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 551.69 g/mol, XLogP of 4.58, 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-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).