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

C18H10FN3O3S — CID 86261382

IUPAC(Z)-2-[4-(4-fluorophenyl)-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(F)cc2)cs1
InChIInChI=1S/C18H10FN3O3S/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-
InChIKeyCHBDPOROAIODDH-QPEQYQDCSA-N
MW367.36 g/mol
LogP4.63
Rot. Bonds4

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

(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 86261382) has the molecular formula C18H10FN3O3S and a molecular weight of 367.36 g/mol. Its IUPAC name is (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID86261382
Molecular FormulaC18H10FN3O3S
Molecular Weight367.36 g/mol
Exact Mass367.04
IUPAC Name(Z)-2-[4-(4-fluorophenyl)-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(F)cc2)cs1
InChIInChI=1S/C18H10FN3O3S/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-
InChIKeyCHBDPOROAIODDH-QPEQYQDCSA-N
XLogP4.63
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.63
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-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 86261382) is (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-fluorophenyl)-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(F)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is CHBDPOROAIODDH-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H10FN3O3S/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-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(Z)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 367.36 g/mol, XLogP of 4.63, 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-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 86261382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).