5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide

C20H19Cl2N3O2S — CID 68623217

IUPAC5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide
SMILESCc1s/c(=N\C(=O)c2cc(Cl)c(Cl)c3cccnc23)n(CC2CCCO2)c1C
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-20(25(11)10-13-5-4-8-27-13)24-19(26)15-9-16(21)17(22)14-6-3-7-23-18(14)15/h3,6-7,9,13H,4-5,8,10H2,1-2H3/b24-20-
InChIKeyBIPOSGRLOMLJHB-GFMRDNFCSA-N
MW436.36 g/mol
LogP4.94
Rot. Bonds3

About 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide

5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide (PubChem CID 68623217) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide
PubChem CID68623217
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide
SMILESCc1s/c(=N\C(=O)c2cc(Cl)c(Cl)c3cccnc23)n(CC2CCCO2)c1C
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-20(25(11)10-13-5-4-8-27-13)24-19(26)15-9-16(21)17(22)14-6-3-7-23-18(14)15/h3,6-7,9,13H,4-5,8,10H2,1-2H3/b24-20-
InChIKeyBIPOSGRLOMLJHB-GFMRDNFCSA-N
XLogP4.94
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide with MolForge

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Related Compounds

N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-ethoxypyridine-3-carboxamide
CID 24899183
2-(5-chloroquinolin-8-yl)oxy-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8716293
4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
CID 59865991
(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 24898717
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770990
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071570
2-methoxy-N-[5-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]benzamide
CID 24898272
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071275
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
3-methyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine
CID 11843028
N-(3-chlorophenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071210

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide?
The IUPAC name of 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide (CID 68623217) is 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide?
The canonical SMILES for 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide is Cc1s/c(=N\C(=O)c2cc(Cl)c(Cl)c3cccnc23)n(CC2CCCO2)c1C.
What is the InChIKey of 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide?
The InChIKey is BIPOSGRLOMLJHB-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-20(25(11)10-13-5-4-8-27-13)24-19(26)15-9-16(21)17(22)14-6-3-7-23-18(14)15/h3,6-7,9,13H,4-5,8,10H2,1-2H3/b24-20-.
What are the key properties of 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide?
5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide has a molecular weight of 436.36 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide is sourced from PubChem (CID 68623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).