2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one

C29H21N4O4S- — CID 21143285

IUPAC2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2N([O-])O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H21N4O4S/c34-26-18-38-29(23-11-5-7-13-25(23)33(36)37)31(26)20-14-16-21(17-15-20)32-27(19-8-2-1-3-9-19)30-24-12-6-4-10-22(24)28(32)35/h1-17,29,36H,18H2/q-1
InChIKeyWNTBPNBPWMSSKH-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.52
Rot. Bonds5

About 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one

2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 21143285) has the molecular formula C29H21N4O4S- and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one
PubChem CID21143285
Molecular FormulaC29H21N4O4S-
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC Name2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2N([O-])O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H21N4O4S/c34-26-18-38-29(23-11-5-7-13-25(23)33(36)37)31(26)20-14-16-21(17-15-20)32-27(19-8-2-1-3-9-19)30-24-12-6-4-10-22(24)28(32)35/h1-17,29,36H,18H2/q-1
InChIKeyWNTBPNBPWMSSKH-UHFFFAOYSA-N
XLogP5.52
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one (CID 21143285) is 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2ccccc2N([O-])O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is WNTBPNBPWMSSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N4O4S/c34-26-18-38-29(23-11-5-7-13-25(23)33(36)37)31(26)20-14-16-21(17-15-20)32-27(19-8-2-1-3-9-19)30-24-12-6-4-10-22(24)28(32)35/h1-17,29,36H,18H2/q-1.
What are the key properties of 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one?
2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 521.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(oxido)amino]phenyl]-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21143285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).