8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

C21H15N5O3S2 — CID 59588301

IUPAC8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C21H15N5O3S2/c22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29)
InChIKeyCQSDSHUYFUQZSS-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.88
Rot. Bonds5

About 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 59588301) has the molecular formula C21H15N5O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID59588301
Molecular FormulaC21H15N5O3S2
Molecular Weight449.52 g/mol
Exact Mass449.06
IUPAC Name8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C21H15N5O3S2/c22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29)
InChIKeyCQSDSHUYFUQZSS-UHFFFAOYSA-N
XLogP3.88
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (CID 59588301) is 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is CQSDSHUYFUQZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S2/c22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29).
What are the key properties of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 449.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 59588301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).