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

C16H12N2O4S2 — CID 124576889

IUPAC2-[3-[(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\c2cccc(OCC(=O)O)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C16H12N2O4S2/c17-15-13(16-18-4-5-23-16)14(21)11(24-15)7-9-2-1-3-10(6-9)22-8-12(19)20/h1-7,13,17H,8H2,(H,19,20)/b11-7-,17-15-/t13-/m1/s1
InChIKeyKZAKAVHLOICVDB-IKTOFPCCSA-N
MW360.42 g/mol
LogP3.02
Rot. Bonds5

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

2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 124576889) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID124576889
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name2-[3-[(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\c2cccc(OCC(=O)O)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C16H12N2O4S2/c17-15-13(16-18-4-5-23-16)14(21)11(24-15)7-9-2-1-3-10(6-9)22-8-12(19)20/h1-7,13,17H,8H2,(H,19,20)/b11-7-,17-15-/t13-/m1/s1
InChIKeyKZAKAVHLOICVDB-IKTOFPCCSA-N
XLogP3.02
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426
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
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z,4R)-5-imino-2-[(4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124578082
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-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3253277
5-imino-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4015034

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid (CID 124576889) is 2-[3-[(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-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(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\c2cccc(OCC(=O)O)c2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KZAKAVHLOICVDB-IKTOFPCCSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c17-15-13(16-18-4-5-23-16)14(21)11(24-15)7-9-2-1-3-10(6-9)22-8-12(19)20/h1-7,13,17H,8H2,(H,19,20)/b11-7-,17-15-/t13-/m1/s1.
What are the key properties of 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 360.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124576889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).