2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C13H12ClNO4S — CID 75417415

IUPAC2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCCO)Sc3ccc(Cl)cc3N12
InChIInChI=1S/C13H12ClNO4S/c14-8-1-2-10-9(7-8)15-11(17)3-4-13(15,20-10)12(18)19-6-5-16/h1-2,7,16H,3-6H2
InChIKeyHUMFQSPKLKRNLD-UHFFFAOYSA-N
MW313.76 g/mol
LogP1.80
Rot. Bonds3

About 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 75417415) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID75417415
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCCO)Sc3ccc(Cl)cc3N12
InChIInChI=1S/C13H12ClNO4S/c14-8-1-2-10-9(7-8)15-11(17)3-4-13(15,20-10)12(18)19-6-5-16/h1-2,7,16H,3-6H2
InChIKeyHUMFQSPKLKRNLD-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 75417415) is 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C1CCC2(C(=O)OCCO)Sc3ccc(Cl)cc3N12.
What is the InChIKey of 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is HUMFQSPKLKRNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c14-8-1-2-10-9(7-8)15-11(17)3-4-13(15,20-10)12(18)19-6-5-16/h1-2,7,16H,3-6H2.
What are the key properties of 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 75417415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).