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

C19H18N2O4S — CID 58775757

IUPAC2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
SMILESO=C(CCc1cc2sc3cc(O)ccc3n2c1)NC1=C(C(=O)O)CCC1
InChIInChI=1S/C19H18N2O4S/c22-12-5-6-15-16(9-12)26-18-8-11(10-21(15)18)4-7-17(23)20-14-3-1-2-13(14)19(24)25/h5-6,8-10,22H,1-4,7H2,(H,20,23)(H,24,25)
InChIKeyZAOLQMJMIPOEHK-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.43
Rot. Bonds5

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

2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid (PubChem CID 58775757) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
PubChem CID58775757
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid
SMILESO=C(CCc1cc2sc3cc(O)ccc3n2c1)NC1=C(C(=O)O)CCC1
InChIInChI=1S/C19H18N2O4S/c22-12-5-6-15-16(9-12)26-18-8-11(10-21(15)18)4-7-17(23)20-14-3-1-2-13(14)19(24)25/h5-6,8-10,22H,1-4,7H2,(H,20,23)(H,24,25)
InChIKeyZAOLQMJMIPOEHK-UHFFFAOYSA-N
XLogP3.43
TPSA91.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid (CID 58775757) is 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid is O=C(CCc1cc2sc3cc(O)ccc3n2c1)NC1=C(C(=O)O)CCC1.
What is the InChIKey of 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
The InChIKey is ZAOLQMJMIPOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-12-5-6-15-16(9-12)26-18-8-11(10-21(15)18)4-7-17(23)20-14-3-1-2-13(14)19(24)25/h5-6,8-10,22H,1-4,7H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid?
2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxypyrrolo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 58775757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).