2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid

C18H16N2O5S2 — CID 124577320

IUPAC2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C18H16N2O5S2/c1-2-24-12-7-10(3-4-11(12)25-9-14(21)22)8-13-16(23)15(17(19)27-13)18-20-5-6-26-18/h3-8,15,19H,2,9H2,1H3,(H,21,22)/b13-8-,19-17-/t15-/m1/s1
InChIKeyLOBZKJGASGFCFC-IJCONFDSSA-N
MW404.47 g/mol
LogP3.42
Rot. Bonds7

About 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 124577320) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID124577320
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C18H16N2O5S2/c1-2-24-12-7-10(3-4-11(12)25-9-14(21)22)8-13-16(23)15(17(19)27-13)18-20-5-6-26-18/h3-8,15,19H,2,9H2,1H3,(H,21,22)/b13-8-,19-17-/t15-/m1/s1
InChIKeyLOBZKJGASGFCFC-IJCONFDSSA-N
XLogP3.42
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124553520
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
5-imino-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4015034
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343812
2-[4-[[5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4997159
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid (CID 124577320) is 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid is [H]/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is LOBZKJGASGFCFC-IJCONFDSSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c1-2-24-12-7-10(3-4-11(12)25-9-14(21)22)8-13-16(23)15(17(19)27-13)18-20-5-6-26-18/h3-8,15,19H,2,9H2,1H3,(H,21,22)/b13-8-,19-17-/t15-/m1/s1.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 404.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).