(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17F3N2O5S — CID 57122472

IUPAC(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccc(C(F)(F)F)cc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C18H17F3N2O5S/c1-8-13(16(26)27)23-14(25)12(15(23)29-17(8)28-2)22-11(24)7-9-3-5-10(6-4-9)18(19,20)21/h3-6,12,15,17H,7H2,1-2H3,(H,22,24)(H,26,27)/t12-,15-,17-/m0/s1
InChIKeyVHELJCMHHIEHSS-NUTKFTJISA-N
MW430.40 g/mol
LogP1.98
Rot. Bonds5

About (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57122472) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57122472
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccc(C(F)(F)F)cc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C18H17F3N2O5S/c1-8-13(16(26)27)23-14(25)12(15(23)29-17(8)28-2)22-11(24)7-9-3-5-10(6-4-9)18(19,20)21/h3-6,12,15,17H,7H2,1-2H3,(H,22,24)(H,26,27)/t12-,15-,17-/m0/s1
InChIKeyVHELJCMHHIEHSS-NUTKFTJISA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57122472) is (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccc(C(F)(F)F)cc3)C(=O)N2C(C(=O)O)=C1C.
What is the InChIKey of (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VHELJCMHHIEHSS-NUTKFTJISA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-8-13(16(26)27)23-14(25)12(15(23)29-17(8)28-2)22-11(24)7-9-3-5-10(6-4-9)18(19,20)21/h3-6,12,15,17H,7H2,1-2H3,(H,22,24)(H,26,27)/t12-,15-,17-/m0/s1.
What are the key properties of (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 430.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57122472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).