3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid

C18H18BrNO4S — CID 150174230

IUPAC3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CC(C)=CC(C(=O)O)(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C18H18BrNO4S/c1-3-17(15(21)22)7-10(2)8-18(9-17,16(23)24)14-20-12-5-4-11(19)6-13(12)25-14/h4-6,8H,3,7,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFKBNWSWJMFIXDZ-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.60
Rot. Bonds4

About 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid

3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 150174230) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID150174230
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CC(C)=CC(C(=O)O)(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C18H18BrNO4S/c1-3-17(15(21)22)7-10(2)8-18(9-17,16(23)24)14-20-12-5-4-11(19)6-13(12)25-14/h4-6,8H,3,7,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFKBNWSWJMFIXDZ-UHFFFAOYSA-N
XLogP4.60
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine
CID 164907639
[1-(6-bromo-1,3-benzothiazol-2-yl)cyclopropyl]methanamine
CID 115450810
5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
CID 63126041
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole
CID 106977824
1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
CID 79534201
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 43470958
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 150174230) is 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid is CCC1(C(=O)O)CC(C)=CC(C(=O)O)(c2nc3ccc(Br)cc3s2)C1.
What is the InChIKey of 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is FKBNWSWJMFIXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-3-17(15(21)22)7-10(2)8-18(9-17,16(23)24)14-20-12-5-4-11(19)6-13(12)25-14/h4-6,8H,3,7,9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid?
3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 424.32 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzothiazol-2-yl)-1-ethyl-5-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 150174230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).