[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate

C27H21N3O4S — CID 4863825

IUPAC[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=Nn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H21N3O4S/c1-18-11-14-21(15-12-18)35(32,33)34-26-16-13-20-7-3-4-8-22(20)24(26)17-28-30-19(2)29-25-10-6-5-9-23(25)27(30)31/h3-17H,1-2H3
InChIKeyQQHPGTACUHBHMI-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.82
Rot. Bonds5

About [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate

[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 4863825) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID4863825
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=Nn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H21N3O4S/c1-18-11-14-21(15-12-18)35(32,33)34-26-16-13-20-7-3-4-8-22(20)24(26)17-28-30-19(2)29-25-10-6-5-9-23(25)27(30)31/h3-17H,1-2H3
InChIKeyQQHPGTACUHBHMI-UHFFFAOYSA-N
XLogP4.82
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
[1-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335324
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 3618072
(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126408699
3-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 136721220
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
3-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406359
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
3-[(2,4-dibromo-6-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 3648461
3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate (CID 4863825) is [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=Nn2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QQHPGTACUHBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-18-11-14-21(15-12-18)35(32,33)34-26-16-13-20-7-3-4-8-22(20)24(26)17-28-30-19(2)29-25-10-6-5-9-23(25)27(30)31/h3-17H,1-2H3.
What are the key properties of [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 483.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 4863825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).