4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

C22H15N3O3S2 — CID 68568166

IUPAC4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(=O)[nH]c3ccc(-c4csc(CSc5ccccc5)n4)cc3c12
InChIInChI=1S/C22H15N3O3S2/c26-21-20-19(15(9-23-20)22(27)28)14-8-12(6-7-16(14)25-21)17-10-30-18(24-17)11-29-13-4-2-1-3-5-13/h1-10,23H,11H2,(H,25,26)(H,27,28)
InChIKeyLCOUWXOMLXXPLX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.12
Rot. Bonds5

About 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (PubChem CID 68568166) has the molecular formula C22H15N3O3S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
PubChem CID68568166
Molecular FormulaC22H15N3O3S2
Molecular Weight433.51 g/mol
Exact Mass433.06
IUPAC Name4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(=O)[nH]c3ccc(-c4csc(CSc5ccccc5)n4)cc3c12
InChIInChI=1S/C22H15N3O3S2/c26-21-20-19(15(9-23-20)22(27)28)14-8-12(6-7-16(14)25-21)17-10-30-18(24-17)11-29-13-4-2-1-3-5-13/h1-10,23H,11H2,(H,25,26)(H,27,28)
InChIKeyLCOUWXOMLXXPLX-UHFFFAOYSA-N
XLogP5.12
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The IUPAC name of 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (CID 68568166) is 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.
What is the SMILES notation for 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The canonical SMILES for 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is O=C(O)c1c[nH]c2c(=O)[nH]c3ccc(-c4csc(CSc5ccccc5)n4)cc3c12.
What is the InChIKey of 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The InChIKey is LCOUWXOMLXXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S2/c26-21-20-19(15(9-23-20)22(27)28)14-8-12(6-7-16(14)25-21)17-10-30-18(24-17)11-29-13-4-2-1-3-5-13/h1-10,23H,11H2,(H,25,26)(H,27,28).
What are the key properties of 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 68568166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).