2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide

C23H17ClN4O3S — CID 90129768

IUPAC2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ncc3ccccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl
InChIInChI=1S/C23H17ClN4O3S/c24-20-13-18(28-10-11-32(28,30)31)8-9-19(20)23(29)26-17-6-3-5-15(12-17)22-25-14-16-4-1-2-7-21(16)27-22/h1-9,12-14H,10-11H2,(H,26,29)
InChIKeySPUHQOXTKNKQFB-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.35
Rot. Bonds4

About 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide

2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide (PubChem CID 90129768) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide
PubChem CID90129768
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ncc3ccccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl
InChIInChI=1S/C23H17ClN4O3S/c24-20-13-18(28-10-11-32(28,30)31)8-9-19(20)23(29)26-17-6-3-5-15(12-17)22-25-14-16-4-1-2-7-21(16)27-22/h1-9,12-14H,10-11H2,(H,26,29)
InChIKeySPUHQOXTKNKQFB-UHFFFAOYSA-N
XLogP4.35
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide (CID 90129768) is 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide is O=C(Nc1cccc(-c2ncc3ccccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide?
The InChIKey is SPUHQOXTKNKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-20-13-18(28-10-11-32(28,30)31)8-9-19(20)23(29)26-17-6-3-5-15(12-17)22-25-14-16-4-1-2-7-21(16)27-22/h1-9,12-14H,10-11H2,(H,26,29).
What are the key properties of 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide?
2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide has a molecular weight of 464.93 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazetidin-2-yl)-N-(3-quinazolin-2-ylphenyl)benzamide is sourced from PubChem (CID 90129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).