2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate

C20H16ClN3O2S2 — CID 166336006

IUPAC2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2cccc2)sc1C(=O)OCCSc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H16ClN3O2S2/c1-13-18(28-20(23-13)24-8-2-3-9-24)19(25)26-10-11-27-17-6-7-22-16-12-14(21)4-5-15(16)17/h2-9,12H,10-11H2,1H3
InChIKeyUCBFSVIMBNYSIT-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.39
Rot. Bonds6

About 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate

2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate (PubChem CID 166336006) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate
PubChem CID166336006
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2cccc2)sc1C(=O)OCCSc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H16ClN3O2S2/c1-13-18(28-20(23-13)24-8-2-3-9-24)19(25)26-10-11-27-17-6-7-22-16-12-14(21)4-5-15(16)17/h2-9,12H,10-11H2,1H3
InChIKeyUCBFSVIMBNYSIT-UHFFFAOYSA-N
XLogP5.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate (CID 166336006) is 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate is Cc1nc(-n2cccc2)sc1C(=O)OCCSc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate?
The InChIKey is UCBFSVIMBNYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-13-18(28-20(23-13)24-8-2-3-9-24)19(25)26-10-11-27-17-6-7-22-16-12-14(21)4-5-15(16)17/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate?
2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166336006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).