N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H15Cl2FN4O2S — CID 6880037

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C23H15Cl2FN4O2S/c24-14-8-10-15(11-9-14)30-22(32)16-4-1-2-7-20(16)28-23(30)33-13-21(31)29-27-12-17-18(25)5-3-6-19(17)26/h1-12H,13H2,(H,29,31)/b27-12+
InChIKeyDEKPPFMUUCQGMR-KKMKTNMSSA-N
MW501.37 g/mol
LogP5.07
Rot. Bonds6

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6880037) has the molecular formula C23H15Cl2FN4O2S and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6880037
Molecular FormulaC23H15Cl2FN4O2S
Molecular Weight501.37 g/mol
Exact Mass500.03
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C23H15Cl2FN4O2S/c24-14-8-10-15(11-9-14)30-22(32)16-4-1-2-7-20(16)28-23(30)33-13-21(31)29-27-12-17-18(25)5-3-6-19(17)26/h1-12H,13H2,(H,29,31)/b27-12+
InChIKeyDEKPPFMUUCQGMR-KKMKTNMSSA-N
XLogP5.07
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6880129
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6879273
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129296
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630204
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3351787

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6880037) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is DEKPPFMUUCQGMR-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O2S/c24-14-8-10-15(11-9-14)30-22(32)16-4-1-2-7-20(16)28-23(30)33-13-21(31)29-27-12-17-18(25)5-3-6-19(17)26/h1-12H,13H2,(H,29,31)/b27-12+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 501.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6880037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).