[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] 3-(3-nitrophenyl)prop-2-enoate

C26H19N3O6S2 — CID 3692641

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] 3-(3-nitrophenyl)prop-2-enoate
SMILESCC1=CC(C)(C)N2C(=O)C(=C3SC(=S)NC3=O)c3cc(OC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc1c32
InChIInChI=1S/C26H19N3O6S2/c1-13-12-26(2,3)28-21-17(13)10-16(11-18(21)20(24(28)32)22-23(31)27-25(36)37-22)35-19(30)8-7-14-5-4-6-15(9-14)29(33)34/h4-12H,1-3H3,(H,27,31,36)
InChIKeySIDRCHRFYKSUCV-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.61
Rot. Bonds4

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] 3-(3-nitrophenyl)prop-2-enoate

[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] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3692641) has the molecular formula C26H19N3O6S2 and a molecular weight of 533.59 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] 3-(3-nitrophenyl)prop-2-enoate.

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] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3692641
Molecular FormulaC26H19N3O6S2
Molecular Weight533.59 g/mol
Exact Mass533.07
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] 3-(3-nitrophenyl)prop-2-enoate
SMILESCC1=CC(C)(C)N2C(=O)C(=C3SC(=S)NC3=O)c3cc(OC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc1c32
InChIInChI=1S/C26H19N3O6S2/c1-13-12-26(2,3)28-21-17(13)10-16(11-18(21)20(24(28)32)22-23(31)27-25(36)37-22)35-19(30)8-7-14-5-4-6-15(9-14)29(33)34/h4-12H,1-3H3,(H,27,31,36)
InChIKeySIDRCHRFYKSUCV-UHFFFAOYSA-N
XLogP4.61
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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] 3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278625
(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354293
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dithione
CID 23740115
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8910672

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] 3-(3-nitrophenyl)prop-2-enoate?
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] 3-(3-nitrophenyl)prop-2-enoate (CID 3692641) 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] 3-(3-nitrophenyl)prop-2-enoate.
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] 3-(3-nitrophenyl)prop-2-enoate?
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] 3-(3-nitrophenyl)prop-2-enoate is CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)NC3=O)c3cc(OC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc1c32.
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] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is SIDRCHRFYKSUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O6S2/c1-13-12-26(2,3)28-21-17(13)10-16(11-18(21)20(24(28)32)22-23(31)27-25(36)37-22)35-19(30)8-7-14-5-4-6-15(9-14)29(33)34/h4-12H,1-3H3,(H,27,31,36).
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] 3-(3-nitrophenyl)prop-2-enoate?
[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] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 533.59 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3692641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).