6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

C18H20N2O4S — CID 3294486

IUPAC6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1
InChIInChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXZUYZIXPQIPGSG-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.69
Rot. Bonds5

About 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 3294486) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID3294486
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1
InChIInChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXZUYZIXPQIPGSG-UHFFFAOYSA-N
XLogP3.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7157597
6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 121232631
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 125423668
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 694579
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019883
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2528625
N-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 18071816
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 3294486) is 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is CCOc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1.
What is the InChIKey of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is XZUYZIXPQIPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-24-11-5-7-14-15(9-11)25-18(19-14)20-16(21)13-8-10(2)4-6-12(13)17(22)23/h4-5,7,9,12-13H,3,6,8H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3294486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).