(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C20H20N2O3S2 — CID 50870130

IUPAC(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C20H20N2O3S2/c1-13-3-6-15(7-4-13)26-10-9-25-16-8-5-14(11-17(16)24-2)12-18-19(23)22-20(21)27-18/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23)/b18-12+
InChIKeySZMBCDOSJFUKSH-LDADJPATSA-N
MW400.53 g/mol
LogP4.10
Rot. Bonds7

About (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 50870130) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID50870130
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C20H20N2O3S2/c1-13-3-6-15(7-4-13)26-10-9-25-16-8-5-14(11-17(16)24-2)12-18-19(23)22-20(21)27-18/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23)/b18-12+
InChIKeySZMBCDOSJFUKSH-LDADJPATSA-N
XLogP4.10
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
methyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3655525
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727254
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2935495
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 50870130) is (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N)=NC2=O)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is SZMBCDOSJFUKSH-LDADJPATSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-3-6-15(7-4-13)26-10-9-25-16-8-5-14(11-17(16)24-2)12-18-19(23)22-20(21)27-18/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23)/b18-12+.
What are the key properties of (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 400.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50870130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).