(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H23N3O2S2 — CID 99980987

IUPAC(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)N1C(=O)/C(=C/N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)SC1=S
InChIInChI=1S/C19H23N3O2S2/c1-3-12(2)22-18(24)16(26-19(22)25)11-20-8-13-7-14(10-20)15-5-4-6-17(23)21(15)9-13/h4-6,11-14H,3,7-10H2,1-2H3/b16-11-/t12-,13-,14+/m0/s1
InChIKeyLSWSUFSLHHXTPZ-COKYQEHBSA-N
MW389.55 g/mol
LogP2.77
Rot. Bonds3

About (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 99980987) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID99980987
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)N1C(=O)/C(=C/N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)SC1=S
InChIInChI=1S/C19H23N3O2S2/c1-3-12(2)22-18(24)16(26-19(22)25)11-20-8-13-7-14(10-20)15-5-4-6-17(23)21(15)9-13/h4-6,11-14H,3,7-10H2,1-2H3/b16-11-/t12-,13-,14+/m0/s1
InChIKeyLSWSUFSLHHXTPZ-COKYQEHBSA-N
XLogP2.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
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'}

Analyze (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one 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

5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 162953443
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(5Z)-3-[(2S)-butan-2-yl]-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131269
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3814436
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
CID 163077537
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 99980987) is (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)N1C(=O)/C(=C/N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)SC1=S.
What is the InChIKey of (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LSWSUFSLHHXTPZ-COKYQEHBSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-3-12(2)22-18(24)16(26-19(22)25)11-20-8-13-7-14(10-20)15-5-4-6-17(23)21(15)9-13/h4-6,11-14H,3,7-10H2,1-2H3/b16-11-/t12-,13-,14+/m0/s1.
What are the key properties of (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 99980987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).