(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'}

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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).