(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C16H9ClN2OS — CID 18864266

IUPAC(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)c1nc(-c2ccco2)cs1
InChIInChI=1S/C16H9ClN2OS/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H/b12-8+
InChIKeyBUHNHHAVGLHKJC-XYOKQWHBSA-N
MW312.78 g/mol
LogP5.12
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18864266) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18864266
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Name(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)c1nc(-c2ccco2)cs1
InChIInChI=1S/C16H9ClN2OS/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H/b12-8+
InChIKeyBUHNHHAVGLHKJC-XYOKQWHBSA-N
XLogP5.12
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.78
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2753853
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
CID 7172716
(Z)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
CID 92932690
(Z)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18824001
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 2840499
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 2856446
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7372709
(Z)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18864266) is (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccccc1Cl)c1nc(-c2ccco2)cs1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is BUHNHHAVGLHKJC-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-13-5-2-1-4-11(13)8-12(9-18)16-19-14(10-21-16)15-6-3-7-20-15/h1-8,10H/b12-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 312.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18864266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).