2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

C22H15N5O5S — CID 45014096

IUPAC2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc(NC(=O)c2ccccc2O)c1
InChIInChI=1S/C22H15N5O5S/c28-18-7-2-1-6-17(18)20(30)23-15-5-3-4-14(12-15)19(29)24-22-26-25-21(33-22)13-8-10-16(11-9-13)27(31)32/h1-12,28H,(H,23,30)(H,24,26,29)
InChIKeyDMOXNOZVVVRGLM-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.32
Rot. Bonds6

About 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (PubChem CID 45014096) has the molecular formula C22H15N5O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
PubChem CID45014096
Molecular FormulaC22H15N5O5S
Molecular Weight461.46 g/mol
Exact Mass461.08
IUPAC Name2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc(NC(=O)c2ccccc2O)c1
InChIInChI=1S/C22H15N5O5S/c28-18-7-2-1-6-17(18)20(30)23-15-5-3-4-14(12-15)19(29)24-22-26-25-21(33-22)13-8-10-16(11-9-13)27(31)32/h1-12,28H,(H,23,30)(H,24,26,29)
InChIKeyDMOXNOZVVVRGLM-UHFFFAOYSA-N
XLogP4.32
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
CID 45009508
3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45020297
2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45016467
N-[3-[(4-nitrophenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 34636674
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991511
N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 118710356
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 45019416
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (CID 45014096) is 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc(NC(=O)c2ccccc2O)c1.
What is the InChIKey of 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?
The InChIKey is DMOXNOZVVVRGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O5S/c28-18-7-2-1-6-17(18)20(30)23-15-5-3-4-14(12-15)19(29)24-22-26-25-21(33-22)13-8-10-16(11-9-13)27(31)32/h1-12,28H,(H,23,30)(H,24,26,29).
What are the key properties of 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?
2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide has a molecular weight of 461.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 45014096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).