methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate

C18H19NO6S2 — CID 173335793

IUPACmethyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate
SMILESCOC(=O)C(OC)Oc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-10(14-15(20)19-18(26)27-14)5-6-11-7-8-12(13(9-11)22-2)25-17(24-4)16(21)23-3/h5-9,17H,1-4H3,(H,19,20,26)
InChIKeyIFDWFFJHYDQUAX-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.65
Rot. Bonds7

About methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate

methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate (PubChem CID 173335793) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate
PubChem CID173335793
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Namemethyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate
SMILESCOC(=O)C(OC)Oc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-10(14-15(20)19-18(26)27-14)5-6-11-7-8-12(13(9-11)22-2)25-17(24-4)16(21)23-3/h5-9,17H,1-4H3,(H,19,20,26)
InChIKeyIFDWFFJHYDQUAX-UHFFFAOYSA-N
XLogP2.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57303304
2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid
CID 173335761
5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173361108
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate
CID 57116075
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate?
The IUPAC name of methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate (CID 173335793) is methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate?
The canonical SMILES for methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate is COC(=O)C(OC)Oc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC.
What is the InChIKey of methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate?
The InChIKey is IFDWFFJHYDQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-10(14-15(20)19-18(26)27-14)5-6-11-7-8-12(13(9-11)22-2)25-17(24-4)16(21)23-3/h5-9,17H,1-4H3,(H,19,20,26).
What are the key properties of methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate?
methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate is sourced from PubChem (CID 173335793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).