[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate

C25H20N2O5S2 — CID 1394548

IUPAC[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cc2c3c(c1)C(=C1SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C25H20N2O5S2/c1-12-11-25(2,3)27-19-15(12)9-13(32-23(30)14-7-5-6-8-17(14)31-4)10-16(19)18(22(27)29)20-21(28)26-24(33)34-20/h5-11H,1-4H3,(H,26,28,33)
InChIKeyWQUFYZTWNMMDRC-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.32
Rot. Bonds3

About [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate

[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate (PubChem CID 1394548) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate
PubChem CID1394548
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Name[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cc2c3c(c1)C(=C1SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C25H20N2O5S2/c1-12-11-25(2,3)27-19-15(12)9-13(32-23(30)14-7-5-6-8-17(14)31-4)10-16(19)18(22(27)29)20-21(28)26-24(33)34-20/h5-11H,1-4H3,(H,26,28,33)
InChIKeyWQUFYZTWNMMDRC-UHFFFAOYSA-N
XLogP4.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-2-sulfanylidene-5-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-1,3-thiazolidin-4-one
CID 1267185
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
(5Z)-5-(6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 162787372
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
CID 3610991
N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 5047146
(5E)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171038487
(8-methoxy-2,2,4-trimethylquinolin-1-yl)-(2-methylphenyl)methanone
CID 16584718
N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide;methylsulfinylmethane
CID 163342519
6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171152239
(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171978486
6-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
CID 4892172
3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one
CID 155881734

Frequently Asked Questions

What is the IUPAC name of [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate?
The IUPAC name of [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate (CID 1394548) is [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate.
What is the SMILES notation for [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate?
The canonical SMILES for [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1cc2c3c(c1)C(=C1SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate?
The InChIKey is WQUFYZTWNMMDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-12-11-25(2,3)27-19-15(12)9-13(32-23(30)14-7-5-6-8-17(14)31-4)10-16(19)18(22(27)29)20-21(28)26-24(33)34-20/h5-11H,1-4H3,(H,26,28,33).
What are the key properties of [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate?
[9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate has a molecular weight of 492.58 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9,11,11-trimethyl-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-6-yl] 2-methoxybenzoate is sourced from PubChem (CID 1394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).