4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid

C18H14ClN3O4S2 — CID 87538082

IUPAC4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H14ClN3O4S2/c19-17-7-6-15-14(21-17)8-11(2-1-3-18(23)24)22(15)28(25,26)12-4-5-13-16(9-12)27-10-20-13/h4-10H,1-3H2,(H,23,24)
InChIKeyDZXJXMHVGWFVQJ-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.94
Rot. Bonds6

About 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid

4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid (PubChem CID 87538082) has the molecular formula C18H14ClN3O4S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
PubChem CID87538082
Molecular FormulaC18H14ClN3O4S2
Molecular Weight435.91 g/mol
Exact Mass435.01
IUPAC Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H14ClN3O4S2/c19-17-7-6-15-14(21-17)8-11(2-1-3-18(23)24)22(15)28(25,26)12-4-5-13-16(9-12)27-10-20-13/h4-10H,1-3H2,(H,23,24)
InChIKeyDZXJXMHVGWFVQJ-UHFFFAOYSA-N
XLogP3.94
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid (CID 87538082) is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid is O=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The InChIKey is DZXJXMHVGWFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S2/c19-17-7-6-15-14(21-17)8-11(2-1-3-18(23)24)22(15)28(25,26)12-4-5-13-16(9-12)27-10-20-13/h4-10H,1-3H2,(H,23,24).
What are the key properties of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid has a molecular weight of 435.91 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 87538082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).