(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C16H13IN2O3S2 — CID 126343812

IUPAC(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C16H13IN2O3S2/c1-2-22-10-6-8(5-9(17)13(10)20)7-11-14(21)12(15(18)24-11)16-19-3-4-23-16/h3-7,12,18,20H,2H2,1H3/b11-7-,18-15-/t12-/m0/s1
InChIKeyXUFBBBPVSONOCE-INHQFFIBSA-N
MW472.33 g/mol
LogP4.27
Rot. Bonds4

About (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 126343812) has the molecular formula C16H13IN2O3S2 and a molecular weight of 472.33 g/mol. Its IUPAC name is (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID126343812
Molecular FormulaC16H13IN2O3S2
Molecular Weight472.33 g/mol
Exact Mass471.94
IUPAC Name(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C16H13IN2O3S2/c1-2-22-10-6-8(5-9(17)13(10)20)7-11-14(21)12(15(18)24-11)16-19-3-4-23-16/h3-7,12,18,20H,2H2,1H3/b11-7-,18-15-/t12-/m0/s1
InChIKeyXUFBBBPVSONOCE-INHQFFIBSA-N
XLogP4.27
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124577320
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide
CID 126343773
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
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,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[4-[[5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4997159
2-[2-bromo-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 124576422
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 126343812) is (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)[C@@H]1c1nccs1.
What is the InChIKey of (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is XUFBBBPVSONOCE-INHQFFIBSA-N. The full InChI is InChI=1S/C16H13IN2O3S2/c1-2-22-10-6-8(5-9(17)13(10)20)7-11-14(21)12(15(18)24-11)16-19-3-4-23-16/h3-7,12,18,20H,2H2,1H3/b11-7-,18-15-/t12-/m0/s1.
What are the key properties of (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 472.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 126343812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).