4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

C13H11ClN2OS — CID 63094778

IUPAC4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H11ClN2OS/c1-9-13(18-8-16-9)4-5-17-12-6-11(14)3-2-10(12)7-15/h2-3,6,8H,4-5H2,1H3
InChIKeyVLLNSNBEWXFQPK-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.60
Rot. Bonds4

About 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (PubChem CID 63094778) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
PubChem CID63094778
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H11ClN2OS/c1-9-13(18-8-16-9)4-5-17-12-6-11(14)3-2-10(12)7-15/h2-3,6,8H,4-5H2,1H3
InChIKeyVLLNSNBEWXFQPK-UHFFFAOYSA-N
XLogP3.60
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 43518282
5-[2-(2,5-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazole
CID 79502670
3,5-difluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 81282980
4-chloro-2-pentoxybenzonitrile
CID 63094612
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62070964
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
4-chloro-2-ethoxybenzonitrile
CID 22721189
5-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
CID 54860959
4-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzonitrile
CID 80707777
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (CID 63094778) is 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is Cc1ncsc1CCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The InChIKey is VLLNSNBEWXFQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-9-13(18-8-16-9)4-5-17-12-6-11(14)3-2-10(12)7-15/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile has a molecular weight of 278.76 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63094778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).