2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

C30H30FN5O3S — CID 44552561

IUPAC2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H30FN5O3S/c1-35-11-13-36(14-12-35)10-5-15-38-27-18-24-21(17-26(27)37-2)29(33-19-32-24)39-25-9-8-20(16-22(25)31)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3
InChIKeyRGGYJEYZTPRESN-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.86
Rot. Bonds9

About 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (PubChem CID 44552561) has the molecular formula C30H30FN5O3S and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
PubChem CID44552561
Molecular FormulaC30H30FN5O3S
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H30FN5O3S/c1-35-11-13-36(14-12-35)10-5-15-38-27-18-24-21(17-26(27)37-2)29(33-19-32-24)39-25-9-8-20(16-22(25)31)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3
InChIKeyRGGYJEYZTPRESN-UHFFFAOYSA-N
XLogP5.86
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (CID 44552561) is 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The InChIKey is RGGYJEYZTPRESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3S/c1-35-11-13-36(14-12-35)10-5-15-38-27-18-24-21(17-26(27)37-2)29(33-19-32-24)39-25-9-8-20(16-22(25)31)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole has a molecular weight of 559.67 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 44552561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).