methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C17H19NO4S2 — CID 139686132

IUPACmethyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOc1ccc(C=C2SC(=O)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C17H19NO4S2/c1-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(17(20)24-14)11-15(19)21-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeySWFXWMRQHDAJIL-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.88
Rot. Bonds7

About methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 139686132) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID139686132
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOc1ccc(C=C2SC(=O)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C17H19NO4S2/c1-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(17(20)24-14)11-15(19)21-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeySWFXWMRQHDAJIL-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686077
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 1382718
2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686112
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126220620
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5Z)-5-[(4-butoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361152
2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126181010
N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 139686132) is methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCCOc1ccc(C=C2SC(=O)N(CC(=O)OC)C2=S)cc1.
What is the InChIKey of methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is SWFXWMRQHDAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(17(20)24-14)11-15(19)21-2/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 365.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 139686132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).