2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

C19H19N3O4S — CID 15986931

IUPAC2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C19H19N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h6-7,9-10,23H,1-5,8H2,(H,21,24)(H,25,26)
InChIKeyGGGKZUYCIJIKSM-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 15986931) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID15986931
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C19H19N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h6-7,9-10,23H,1-5,8H2,(H,21,24)(H,25,26)
InChIKeyGGGKZUYCIJIKSM-UHFFFAOYSA-N
XLogP3.22
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid (CID 15986931) is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is GGGKZUYCIJIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-12-6-7-15-16(9-12)27-19-20-11(10-22(15)19)5-8-17(24)21-14-4-2-1-3-13(14)18(25)26/h6-7,9-10,23H,1-5,8H2,(H,21,24)(H,25,26).
What are the key properties of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15986931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).