(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H17NO3S3 — CID 7365786

IUPAC(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-2,8,10-11H,3-7,9H2/b12-8-/t10-,11+/m1/s1
InChIKeyVBZDNIQQRWGYJF-IESZJLAKSA-N
MW343.50 g/mol
LogP2.27
Rot. Bonds2

About (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7365786) has the molecular formula C14H17NO3S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7365786
Molecular FormulaC14H17NO3S3
Molecular Weight343.50 g/mol
Exact Mass343.04
IUPAC Name(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-2,8,10-11H,3-7,9H2/b12-8-/t10-,11+/m1/s1
InChIKeyVBZDNIQQRWGYJF-IESZJLAKSA-N
XLogP2.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7365786) is (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VBZDNIQQRWGYJF-IESZJLAKSA-N. The full InChI is InChI=1S/C14H17NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-2,8,10-11H,3-7,9H2/b12-8-/t10-,11+/m1/s1.
What are the key properties of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.50 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7365786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).