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

C18H17N3O4S — CID 15986930

IUPAC2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
InChIInChI=1S/C18H17N3O4S/c22-11-5-6-14-15(8-11)26-18-19-10(9-21(14)18)4-7-16(23)20-13-3-1-2-12(13)17(24)25/h5-6,8-9,22H,1-4,7H2,(H,20,23)(H,24,25)
InChIKeyKAIWEOYYMCCHAR-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.83
Rot. Bonds5

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

2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid (PubChem CID 15986930) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
PubChem CID15986930
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
SMILESO=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
InChIInChI=1S/C18H17N3O4S/c22-11-5-6-14-15(8-11)26-18-19-10(9-21(14)18)4-7-16(23)20-13-3-1-2-12(13)17(24)25/h5-6,8-9,22H,1-4,7H2,(H,20,23)(H,24,25)
InChIKeyKAIWEOYYMCCHAR-UHFFFAOYSA-N
XLogP2.83
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.83
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]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid (CID 15986930) is 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid is O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1.
What is the InChIKey of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
The InChIKey is KAIWEOYYMCCHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-11-5-6-14-15(8-11)26-18-19-10(9-21(14)18)4-7-16(23)20-13-3-1-2-12(13)17(24)25/h5-6,8-9,22H,1-4,7H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 2.83, 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]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 15986930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).