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

C25H29N3O5S2 — CID 4570452

IUPACmethyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1
InChIInChI=1S/C25H29N3O5S2/c1-4-19-8-6-7-15-28(19)35(31,32)20-12-9-17(10-13-20)23(29)26-25-27(5-2)21-14-11-18(24(30)33-3)16-22(21)34-25/h9-14,16,19H,4-8,15H2,1-3H3/b26-25-
InChIKeyIFKVIVOHOSXVRM-QPLCGJKRSA-N
MW515.66 g/mol
LogP4.20
Rot. Bonds6

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

methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4570452) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID4570452
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Namemethyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1
InChIInChI=1S/C25H29N3O5S2/c1-4-19-8-6-7-15-28(19)35(31,32)20-12-9-17(10-13-20)23(29)26-25-27(5-2)21-14-11-18(24(30)33-3)16-22(21)34-25/h9-14,16,19H,4-8,15H2,1-3H3/b26-25-
InChIKeyIFKVIVOHOSXVRM-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

ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 3523549
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978322
ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3373925
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
CID 41188454
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-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979405
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-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4102638

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 4570452) is methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1.
What is the InChIKey of methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is IFKVIVOHOSXVRM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-4-19-8-6-7-15-28(19)35(31,32)20-12-9-17(10-13-20)23(29)26-25-27(5-2)21-14-11-18(24(30)33-3)16-22(21)34-25/h9-14,16,19H,4-8,15H2,1-3H3/b26-25-.
What are the key properties of methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-ethyl-2-[4-(2-ethylpiperidin-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 methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4570452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).