2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid

C24H17FN2O4S3 — CID 171152267

IUPAC2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid
SMILESCC1(C)C=C(CSc2ccccc2C(=O)O)c2cc(F)cc3c2N1C(=O)C3=C1SC(=S)NC1=O
InChIInChI=1S/C24H17FN2O4S3/c1-24(2)9-11(10-33-16-6-4-3-5-13(16)22(30)31)14-7-12(25)8-15-17(21(29)27(24)18(14)15)19-20(28)26-23(32)34-19/h3-9H,10H2,1-2H3,(H,30,31)(H,26,28,32)
InChIKeyLNLGYCALTUHMMQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.70
Rot. Bonds4

About 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid

2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid (PubChem CID 171152267) has the molecular formula C24H17FN2O4S3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid
PubChem CID171152267
Molecular FormulaC24H17FN2O4S3
Molecular Weight512.61 g/mol
Exact Mass512.03
IUPAC Name2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid
SMILESCC1(C)C=C(CSc2ccccc2C(=O)O)c2cc(F)cc3c2N1C(=O)C3=C1SC(=S)NC1=O
InChIInChI=1S/C24H17FN2O4S3/c1-24(2)9-11(10-33-16-6-4-3-5-13(16)22(30)31)14-7-12(25)8-15-17(21(29)27(24)18(14)15)19-20(28)26-23(32)34-19/h3-9H,10H2,1-2H3,(H,30,31)(H,26,28,32)
InChIKeyLNLGYCALTUHMMQ-UHFFFAOYSA-N
XLogP4.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid (CID 171152267) is 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid is CC1(C)C=C(CSc2ccccc2C(=O)O)c2cc(F)cc3c2N1C(=O)C3=C1SC(=S)NC1=O.
What is the InChIKey of 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid?
The InChIKey is LNLGYCALTUHMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S3/c1-24(2)9-11(10-33-16-6-4-3-5-13(16)22(30)31)14-7-12(25)8-15-17(21(29)27(24)18(14)15)19-20(28)26-23(32)34-19/h3-9H,10H2,1-2H3,(H,30,31)(H,26,28,32).
What are the key properties of 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid?
2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 171152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).