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

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Related Compounds

2-chloro-N-[4-(4-phenylpyrimidin-2-yl)phenyl]benzamide
CID 56665113
2-chloro-N-[4-(2-phenylpyrimidin-4-yl)phenyl]benzamide
CID 56668559
4-(carbamoylamino)-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
CID 122195689
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(ethylcarbamoylamino)benzamide
CID 122195690
US10450297, Example 357
CID 57584735
US11447493, Example 10
CID 152507678
4-[[4-(3-Anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide
CID 59588237
N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 44622526
2-[2,6-Dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
CID 67042651
4-amino-N-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide
CID 68391068
[4-(3-Chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71180198
[4-(3-Chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71180624

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).