(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

C18H10ClN3O3S — CID 86261375

IUPAC(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/b13-7-
InChIKeyFRLHPQFGRNXFLL-QPEQYQDCSA-N
MW383.82 g/mol
LogP5.14
Rot. Bonds4

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 86261375) has the molecular formula C18H10ClN3O3S and a molecular weight of 383.82 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID86261375
Molecular FormulaC18H10ClN3O3S
Molecular Weight383.82 g/mol
Exact Mass383.01
IUPAC Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/b13-7-
InChIKeyFRLHPQFGRNXFLL-QPEQYQDCSA-N
XLogP5.14
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 86261375) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is FRLHPQFGRNXFLL-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/b13-7-.
What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 383.82 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 86261375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).