2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate

C18H17N2O3S2- — CID 7912414

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCN1/C(=C\C=C2\SC(=S)N(CC(=O)[O-])C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2O3S2/c1-18(2)11-6-4-5-7-12(11)19(3)14(18)9-8-13-16(23)20(10-15(21)22)17(24)25-13/h4-9H,10H2,1-3H3,(H,21,22)/p-1/b13-8+,14-9-
InChIKeyWOANOBPXYMWGAU-MGDWIPCISA-M
MW373.48 g/mol
LogP1.79
Rot. Bonds3

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate

2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 7912414) has the molecular formula C18H17N2O3S2- and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID7912414
Molecular FormulaC18H17N2O3S2-
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCN1/C(=C\C=C2\SC(=S)N(CC(=O)[O-])C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2O3S2/c1-18(2)11-6-4-5-7-12(11)19(3)14(18)9-8-13-16(23)20(10-15(21)22)17(24)25-13/h4-9H,10H2,1-3H3,(H,21,22)/p-1/b13-8+,14-9-
InChIKeyWOANOBPXYMWGAU-MGDWIPCISA-M
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.79
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'}

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Related Compounds

2-[4-oxo-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59116320
3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 4608464
5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88804107
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 6086952
4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4026084
4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157087
N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3881009
2-[5-[2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1,2-trimethylbenzo[e]indol-6-yl)acetamide
CID 123620722
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
(4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59875829

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate (CID 7912414) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate is CN1/C(=C\C=C2\SC(=S)N(CC(=O)[O-])C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WOANOBPXYMWGAU-MGDWIPCISA-M. The full InChI is InChI=1S/C18H18N2O3S2/c1-18(2)11-6-4-5-7-12(11)19(3)14(18)9-8-13-16(23)20(10-15(21)22)17(24)25-13/h4-9H,10H2,1-3H3,(H,21,22)/p-1/b13-8+,14-9-.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 373.48 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 7912414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).