2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H13NO3S2 — CID 40531120

IUPAC2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S
InChIInChI=1S/C12H13NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-2,6,8H,3-5,7H2,(H,14,15)/b9-6+/t8-/m0/s1
InChIKeyNAEDSAXIBWILRE-CYXIBPNKSA-N
MW283.37 g/mol
LogP2.17
Rot. Bonds3

About 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 40531120) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID40531120
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S
InChIInChI=1S/C12H13NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-2,6,8H,3-5,7H2,(H,14,15)/b9-6+/t8-/m0/s1
InChIKeyNAEDSAXIBWILRE-CYXIBPNKSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243512
(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145794
(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145791
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145789
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524243
5-(cyclohex-3-en-1-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926209
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524974
(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
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
2-[(5E)-5-(6,7-dihydrothieno[2,3-b]pyrazin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 87309133
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 138489644

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 40531120) is 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NAEDSAXIBWILRE-CYXIBPNKSA-N. The full InChI is InChI=1S/C12H13NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-2,6,8H,3-5,7H2,(H,14,15)/b9-6+/t8-/m0/s1.
What are the key properties of 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 40531120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).