sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate

C24H28FN2NaO6S — CID 23667950

IUPACsodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])CCS(=O)(=O)N2C.[Na+]
InChIInChI=1S/C24H29FN2O6S.Na/c1-14(2)23-19(9-8-17(28)12-18(29)13-21(30)31)22(15-4-6-16(25)7-5-15)20-10-11-34(32,33)27(3)24(20)26-23;/h4-9,14,17-18,28-29H,10-13H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
InChIKeyMLYNKTVDDQYWLE-SMUJUYJDSA-M
MW514.55 g/mol
LogP-1.40
Rot. Bonds8

About sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23667950) has the molecular formula C24H28FN2NaO6S and a molecular weight of 514.55 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23667950
Molecular FormulaC24H28FN2NaO6S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])CCS(=O)(=O)N2C.[Na+]
InChIInChI=1S/C24H29FN2O6S.Na/c1-14(2)23-19(9-8-17(28)12-18(29)13-21(30)31)22(15-4-6-16(25)7-5-15)20-10-11-34(32,33)27(3)24(20)26-23;/h4-9,14,17-18,28-29H,10-13H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
InChIKeyMLYNKTVDDQYWLE-SMUJUYJDSA-M
XLogP-1.40
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate (CID 23667950) is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])CCS(=O)(=O)N2C.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is MLYNKTVDDQYWLE-SMUJUYJDSA-M. The full InChI is InChI=1S/C24H29FN2O6S.Na/c1-14(2)23-19(9-8-17(28)12-18(29)13-21(30)31)22(15-4-6-16(25)7-5-15)20-10-11-34(32,33)27(3)24(20)26-23;/h4-9,14,17-18,28-29H,10-13H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 514.55 g/mol, XLogP of -1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23667950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).