8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one

C21H15N3OS2 — CID 68936381

IUPAC8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2ccc(-c3csc(CSc4ccccc4)n3)cc2c2cc[nH]c12
InChIInChI=1S/C21H15N3OS2/c25-21-20-15(8-9-22-20)16-10-13(6-7-17(16)24-21)18-11-27-19(23-18)12-26-14-4-2-1-3-5-14/h1-11,22H,12H2,(H,24,25)
InChIKeyKYDYHXAGFWKJED-UHFFFAOYSA-N
MW389.51 g/mol
LogP5.43
Rot. Bonds4

About 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one

8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one (PubChem CID 68936381) has the molecular formula C21H15N3OS2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
PubChem CID68936381
Molecular FormulaC21H15N3OS2
Molecular Weight389.51 g/mol
Exact Mass389.07
IUPAC Name8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2ccc(-c3csc(CSc4ccccc4)n3)cc2c2cc[nH]c12
InChIInChI=1S/C21H15N3OS2/c25-21-20-15(8-9-22-20)16-10-13(6-7-17(16)24-21)18-11-27-19(23-18)12-26-14-4-2-1-3-5-14/h1-11,22H,12H2,(H,24,25)
InChIKeyKYDYHXAGFWKJED-UHFFFAOYSA-N
XLogP5.43
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one with MolForge

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Related Compounds

4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 68568166
8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate
CID 86627549
8-(2-aminopyrimidin-4-yl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68935708
3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
CID 71670229
4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonyl chloride
CID 87717212
8-(3-aminophenyl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoic acid
CID 68935629
4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79832250
4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
CID 68937970
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66073148
4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methylsulfanyl]thiophene-2-carboximidamide
CID 57083497
3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 87628099

Frequently Asked Questions

What is the IUPAC name of 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one?
The IUPAC name of 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one (CID 68936381) is 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one.
What is the SMILES notation for 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one?
The canonical SMILES for 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one is O=c1[nH]c2ccc(-c3csc(CSc4ccccc4)n3)cc2c2cc[nH]c12.
What is the InChIKey of 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one?
The InChIKey is KYDYHXAGFWKJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS2/c25-21-20-15(8-9-22-20)16-10-13(6-7-17(16)24-21)18-11-27-19(23-18)12-26-14-4-2-1-3-5-14/h1-11,22H,12H2,(H,24,25).
What are the key properties of 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one?
8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one has a molecular weight of 389.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one is sourced from PubChem (CID 68936381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).