(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C29H21Cl2F2N5O2S — CID 170793422

About (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170793422) has the molecular formula C29H21Cl2F2N5O2S and a molecular weight of 612.49 g/mol. Its IUPAC name is (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• PubChem CID: 170793422
• Molecular Formula: C29H21Cl2F2N5O2S
• Molecular Weight: 612.49 g/mol
• Exact Mass: 611.08
• IUPAC Name: (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• SMILES: COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)CC2)c2cc(Cl)c(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C29H21Cl2F2N5O2S/c1-40-29-35-26-18(14-20(31)24(25(26)33)17-6-2-4-16-5-3-7-19(30)23(16)17)27(36-29)37-9-11-38(12-10-37)28(39)21(32)15-22-34-8-13-41-22/h2-8,13-15H,9-12H2,1H3/b21-15-
• InChIKey: TYITVTNEYDBZSI-QNGOZBTKSA-N
• XLogP: 7.02
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170793422) is (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)CC2)c2cc(Cl)c(-c3cccc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The InChIKey is TYITVTNEYDBZSI-QNGOZBTKSA-N. The full InChI is InChI=1S/C29H21Cl2F2N5O2S/c1-40-29-35-26-18(14-20(31)24(25(26)33)17-6-2-4-16-5-3-7-19(30)23(16)17)27(36-29)37-9-11-38(12-10-37)28(39)21(32)15-22-34-8-13-41-22/h2-8,13-15H,9-12H2,1H3/b21-15-.

What are the key properties of (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 612.49 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170793422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).