1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C27H28ClFN6O4S2 — CID 146253071

About 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146253071) has the molecular formula C27H28ClFN6O4S2 and a molecular weight of 619.14 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146253071
• Molecular Formula: C27H28ClFN6O4S2
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.13
• IUPAC Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)CC1C
• InChI: InChI=1S/C27H28ClFN6O4S2/c1-6-21(37)33-11-16(5)34(12-15(33)4)26-17-10-18(28)24(22-19(29)8-7-9-20(22)36)31-25(17)35(41(38,39)32-26)27-23(14(2)3)30-13-40-27/h6-10,13-16,36H,1,11-12H2,2-5H3
• InChIKey: SRPRDVUZFPKDQY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146253071) is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-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-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)CC1C.

What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is SRPRDVUZFPKDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4S2/c1-6-21(37)33-11-16(5)34(12-15(33)4)26-17-10-18(28)24(22-19(29)8-7-9-20(22)36)31-25(17)35(41(38,39)32-26)27-23(14(2)3)30-13-40-27/h6-10,13-16,36H,1,11-12H2,2-5H3.

What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 619.14 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146253071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).