(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C16H9ClN2OS2 — CID 136822109

IUPAC(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9ClN2OS2/c17-12-7-10(3-4-14(12)20)6-11(8-18)16-19-13(9-22-16)15-2-1-5-21-15/h1-7,9,20H/b11-6-
InChIKeyDCSAMANYBIISQK-WDZFZDKYSA-N
MW344.85 g/mol
LogP5.29
Rot. Bonds3

About (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136822109) has the molecular formula C16H9ClN2OS2 and a molecular weight of 344.85 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136822109
Molecular FormulaC16H9ClN2OS2
Molecular Weight344.85 g/mol
Exact Mass343.98
IUPAC Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9ClN2OS2/c17-12-7-10(3-4-14(12)20)6-11(8-18)16-19-13(9-22-16)15-2-1-5-21-15/h1-7,9,20H/b11-6-
InChIKeyDCSAMANYBIISQK-WDZFZDKYSA-N
XLogP5.29
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2753853
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534632
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535661
(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864240
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135788040
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781803
3-(2-chloro-6-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840699
3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840567
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
CID 2840632

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136822109) is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c(Cl)c1)c1nc(-c2cccs2)cs1.
What is the InChIKey of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is DCSAMANYBIISQK-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H9ClN2OS2/c17-12-7-10(3-4-14(12)20)6-11(8-18)16-19-13(9-22-16)15-2-1-5-21-15/h1-7,9,20H/b11-6-.
What are the key properties of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 344.85 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136822109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).