1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C29H29ClFN5O4S — CID 146253095

About 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146253095) has the molecular formula C29H29ClFN5O4S and a molecular weight of 598.10 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146253095
• Molecular Formula: C29H29ClFN5O4S
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NS(=O)(=O)N(c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)C(C)C1
• InChI: InChI=1S/C29H29ClFN5O4S/c1-5-25(38)34-13-14-35(18(4)16-34)29-20-15-21(30)27(26-22(31)10-8-12-24(26)37)32-28(20)36(41(39,40)33-29)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,37H,1,13-14,16H2,2-4H3
• InChIKey: YAHFPYGXVSQFPQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146253095) is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NS(=O)(=O)N(c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)C(C)C1.

What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is YAHFPYGXVSQFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4S/c1-5-25(38)34-13-14-35(18(4)16-34)29-20-15-21(30)27(26-22(31)10-8-12-24(26)37)32-28(20)36(41(39,40)33-29)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,37H,1,13-14,16H2,2-4H3.

What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 598.10 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146253095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).