2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

C22H22N6OS — CID 9397404

IUPAC2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESC/C(=N/Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1c(C)nsc1N
InChIInChI=1S/C22H22N6OS/c1-12-9-10-18(13(2)11-12)28-21(29)16-7-5-6-8-17(16)24-22(28)26-25-14(3)19-15(4)27-30-20(19)23/h5-11H,23H2,1-4H3,(H,24,26)/b25-14-
InChIKeyXJTAFSZPFMGPCN-QFEZKATASA-N
MW418.53 g/mol
LogP4.19
Rot. Bonds4

About 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (PubChem CID 9397404) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
PubChem CID9397404
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESC/C(=N/Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1c(C)nsc1N
InChIInChI=1S/C22H22N6OS/c1-12-9-10-18(13(2)11-12)28-21(29)16-7-5-6-8-17(16)24-22(28)26-25-14(3)19-15(4)27-30-20(19)23/h5-11H,23H2,1-4H3,(H,24,26)/b25-14-
InChIKeyXJTAFSZPFMGPCN-QFEZKATASA-N
XLogP4.19
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(2,4-dimethylphenyl)-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]quinazolin-4-one
CID 8984212
2-(aminomethyl)-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 69101971
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
3-(3-methoxypropyl)-2-[(2Z)-2-[1-(2,4,6-trimethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 9299763
3-(2,4-dimethylphenyl)-2-[1-(methylamino)propyl]quinazolin-4-one
CID 42711270
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
3-(4-hydroxy-2-methylphenyl)-2-methylquinazolin-4-one
CID 21143
2-[(2Z)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 6070250
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16531272

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (CID 9397404) is 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one is C/C(=N/Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1c(C)nsc1N.
What is the InChIKey of 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The InChIKey is XJTAFSZPFMGPCN-QFEZKATASA-N. The full InChI is InChI=1S/C22H22N6OS/c1-12-9-10-18(13(2)11-12)28-21(29)16-7-5-6-8-17(16)24-22(28)26-25-14(3)19-15(4)27-30-20(19)23/h5-11H,23H2,1-4H3,(H,24,26)/b25-14-.
What are the key properties of 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one has a molecular weight of 418.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylidene]hydrazinyl]-3-(2,4-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 9397404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).