2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole

C26H22FN3O2S — CID 66991886

IUPAC2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC
InChIInChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyOTHDKDIMQSAAGU-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.38
Rot. Bonds4

About 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole

2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 66991886) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
PubChem CID66991886
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC
InChIInChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyOTHDKDIMQSAAGU-UHFFFAOYSA-N
XLogP6.38
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Methylsulfanylanilino)-6,7-Dimethoxyquinazoline
CID 1714
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3592300
2-[4-(2-Fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine
CID 10275297
(2-Chloro-6,7-dimethoxyquinazolin-4-yl)-(4-methoxy-phenyl)-methyl-amine
CID 11428357
2-(4-(6-Methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-yloxy)phenyl)benzo[d]thiazole
CID 12000646
N-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxyquinazolin-4-amine
CID 16042971
N-(4-(benzo[d]thiazol-2-yl)-2-methylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156909
N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156917
2-[3-Fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
CID 44552561
2-(4-(6-Methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-yloxy)phenyl)benzo[d]thiazole
CID 44552562
N4-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine
CID 44564954

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole (CID 66991886) is 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole is COc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC.
What is the InChIKey of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The InChIKey is OTHDKDIMQSAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3.
What are the key properties of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 459.55 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 66991886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).