(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole

C25H21FN3OS+ — CID 24990663

IUPAC(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(c1)c(/C=C1\Sc3ccc(F)cc3N1C)nc(-c1ccccc1)[n+]2C
InChIInChI=1S/C25H21FN3OS/c1-28-22-13-17(26)9-12-23(22)31-24(28)15-20-19-14-18(30-3)10-11-21(19)29(2)25(27-20)16-7-5-4-6-8-16/h4-15H,1-3H3/q+1
InChIKeyZXJIBPNUKBRCMM-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds3

About (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole

(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 24990663) has the molecular formula C25H21FN3OS+ and a molecular weight of 430.53 g/mol. Its IUPAC name is (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID24990663
Molecular FormulaC25H21FN3OS+
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(c1)c(/C=C1\Sc3ccc(F)cc3N1C)nc(-c1ccccc1)[n+]2C
InChIInChI=1S/C25H21FN3OS/c1-28-22-13-17(26)9-12-23(22)31-24(28)15-20-19-14-18(30-3)10-11-21(19)29(2)25(27-20)16-7-5-4-6-8-16/h4-15H,1-3H3/q+1
InChIKeyZXJIBPNUKBRCMM-UHFFFAOYSA-N
XLogP5.41
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole with MolForge

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Related Compounds

Quinazoline, 6-methoxy-4-methylthio-2-phenyl-
CID 624749
2-Methoxy-5-methylindolo[2,3-b]quinoline
CID 44344451
4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-methylquinazoline
CID 71542891
4-(5-Methoxy-2,3-dihydroindol-1-yl)-2-methylquinazoline
CID 71542985
2-(Benzylthio)-6-methoxy-4-methylquinazoline
CID 897291
2-Chloro-4-(5-methoxy-2,3-dihydroindol-1-yl)quinazoline
CID 76318213
2-(3-Methoxyphenyl)-4-methylsulfanylquinazoline
CID 127049804
2-chloro-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-7-methylthieno[3,2-d]pyrimidine
CID 137656689
US9211296, Table 7, Compd: 6
CID 6620992
4-Cyclohexyl-6-methoxy-2-phenyl-quinazoline
CID 23640939
N-[(3-methoxyphenyl)methyl]-N-methyl-2-thiophen-2-ylquinazolin-4-amine
CID 2441644
4-(3-Methoxyphenyl)sulfanyl-2-phenylquinazoline
CID 155518581

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 24990663) is (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is COc1ccc2c(c1)c(/C=C1\Sc3ccc(F)cc3N1C)nc(-c1ccccc1)[n+]2C.
What is the InChIKey of (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is ZXJIBPNUKBRCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN3OS/c1-28-22-13-17(26)9-12-23(22)31-24(28)15-20-19-14-18(30-3)10-11-21(19)29(2)25(27-20)16-7-5-4-6-8-16/h4-15H,1-3H3/q+1.
What are the key properties of (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 430.53 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 24990663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).