(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile

C31H19Cl2N5O2S2 — CID 136777638

IUPAC(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
SMILESN#C/C(=C(/O)CC(c1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccc(Cl)cc2)cs1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C31H19Cl2N5O2S2/c32-19-9-5-17(6-10-19)25-15-41-30(36-25)22(28-35-24-4-2-1-3-21(24)29(40)38-28)13-27(39)23(14-34)31-37-26(16-42-31)18-7-11-20(33)12-8-18/h1-12,15-16,22,39H,13H2,(H,35,38,40)/b27-23-
InChIKeyKVCYDBHAWYUIAV-VYIQYICTSA-N
MW628.57 g/mol
LogP8.49
Rot. Bonds7

About (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile

(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile (PubChem CID 136777638) has the molecular formula C31H19Cl2N5O2S2 and a molecular weight of 628.57 g/mol. Its IUPAC name is (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
PubChem CID136777638
Molecular FormulaC31H19Cl2N5O2S2
Molecular Weight628.57 g/mol
Exact Mass627.04
IUPAC Name(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
SMILESN#C/C(=C(/O)CC(c1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccc(Cl)cc2)cs1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C31H19Cl2N5O2S2/c32-19-9-5-17(6-10-19)25-15-41-30(36-25)22(28-35-24-4-2-1-3-21(24)29(40)38-28)13-27(39)23(14-34)31-37-26(16-42-31)18-7-11-20(33)12-8-18/h1-12,15-16,22,39H,13H2,(H,35,38,40)/b27-23-
InChIKeyKVCYDBHAWYUIAV-VYIQYICTSA-N
XLogP8.49
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile?
The IUPAC name of (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile (CID 136777638) is (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile.
What is the SMILES notation for (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile?
The canonical SMILES for (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile is N#C/C(=C(/O)CC(c1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccc(Cl)cc2)cs1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile?
The InChIKey is KVCYDBHAWYUIAV-VYIQYICTSA-N. The full InChI is InChI=1S/C31H19Cl2N5O2S2/c32-19-9-5-17(6-10-19)25-15-41-30(36-25)22(28-35-24-4-2-1-3-21(24)29(40)38-28)13-27(39)23(14-34)31-37-26(16-42-31)18-7-11-20(33)12-8-18/h1-12,15-16,22,39H,13H2,(H,35,38,40)/b27-23-.
What are the key properties of (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile?
(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile has a molecular weight of 628.57 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile is sourced from PubChem (CID 136777638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).