4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile

C20H18N2O2S2 — CID 38629863

IUPAC4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
SMILESCOc1ccc(-c2nc(CSCCOc3ccc(C#N)cc3)cs2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-23-18-8-4-16(5-9-18)20-22-17(14-26-20)13-25-11-10-24-19-6-2-15(12-21)3-7-19/h2-9,14H,10-11,13H2,1H3
InChIKeyBARRVLVARCPBMU-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.00
Rot. Bonds8

About 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile

4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile (PubChem CID 38629863) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
PubChem CID38629863
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
SMILESCOc1ccc(-c2nc(CSCCOc3ccc(C#N)cc3)cs2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-23-18-8-4-16(5-9-18)20-22-17(14-26-20)13-25-11-10-24-19-6-2-15(12-21)3-7-19/h2-9,14H,10-11,13H2,1H3
InChIKeyBARRVLVARCPBMU-UHFFFAOYSA-N
XLogP5.00
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38628754
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 38629847
N-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38629529
N-(cyclopropylmethyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 60541980
4-methoxy(13C)benzonitrile
CID 175991125
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethanamine;dihydrochloride
CID 71779216
4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 10520099
(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
CID 98082805
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile (CID 38629863) is 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile is COc1ccc(-c2nc(CSCCOc3ccc(C#N)cc3)cs2)cc1.
What is the InChIKey of 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile?
The InChIKey is BARRVLVARCPBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-23-18-8-4-16(5-9-18)20-22-17(14-26-20)13-25-11-10-24-19-6-2-15(12-21)3-7-19/h2-9,14H,10-11,13H2,1H3.
What are the key properties of 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile?
4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile has a molecular weight of 382.51 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 38629863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).