N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

C23H18ClN5O3S — CID 90130071

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C23H18ClN5O3S/c24-20-10-7-17(13-19(20)22-25-14-16-3-1-2-4-21(16)28-22)27-23(30)15-5-8-18(9-6-15)29-12-11-26-33(29,31)32/h1-10,13-14,26H,11-12H2,(H,27,30)
InChIKeyKCUDQLJBAMSTNA-UHFFFAOYSA-N
MW479.95 g/mol
LogP3.86
Rot. Bonds4

About N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (PubChem CID 90130071) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
PubChem CID90130071
Molecular FormulaC23H18ClN5O3S
Molecular Weight479.95 g/mol
Exact Mass479.08
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C23H18ClN5O3S/c24-20-10-7-17(13-19(20)22-25-14-16-3-1-2-4-21(16)28-22)27-23(30)15-5-8-18(9-6-15)29-12-11-26-33(29,31)32/h1-10,13-14,26H,11-12H2,(H,27,30)
InChIKeyKCUDQLJBAMSTNA-UHFFFAOYSA-N
XLogP3.86
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
N-[4-chloro-3-(1H-pyrrolo[2,3-c]pyridin-7-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130248
N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130277
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-quinolin-7-ylbenzamide
CID 118466685
N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90129886
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (CID 90130071) is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The InChIKey is KCUDQLJBAMSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c24-20-10-7-17(13-19(20)22-25-14-16-3-1-2-4-21(16)28-22)27-23(30)15-5-8-18(9-6-15)29-12-11-26-33(29,31)32/h1-10,13-14,26H,11-12H2,(H,27,30).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide has a molecular weight of 479.95 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is sourced from PubChem (CID 90130071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).