2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid

C17H15N3O4S2 — CID 124576426

IUPAC2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
SMILES[H]/N=C1\S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C17H15N3O4S2/c1-2-12-19-20-17(26-12)14-15(23)11(25-16(14)18)7-9-4-3-5-10(6-9)24-8-13(21)22/h3-7,14,18H,2,8H2,1H3,(H,21,22)/b11-7-,18-16-/t14-/m0/s1
InChIKeyAAPJBVAZQTZMMQ-CBOXPUHRSA-N
MW389.46 g/mol
LogP2.98
Rot. Bonds6

About 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid

2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 124576426) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID124576426
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
SMILES[H]/N=C1\S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C17H15N3O4S2/c1-2-12-19-20-17(26-12)14-15(23)11(25-16(14)18)7-9-4-3-5-10(6-9)24-8-13(21)22/h3-7,14,18H,2,8H2,1H3,(H,21,22)/b11-7-,18-16-/t14-/m0/s1
InChIKeyAAPJBVAZQTZMMQ-CBOXPUHRSA-N
XLogP2.98
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.98
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

(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
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)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124576450
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(2Z,4R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126341830
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
CID 124577180
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343478
(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343188

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid is [H]/N=C1\S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is AAPJBVAZQTZMMQ-CBOXPUHRSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-2-12-19-20-17(26-12)14-15(23)11(25-16(14)18)7-9-4-3-5-10(6-9)24-8-13(21)22/h3-7,14,18H,2,8H2,1H3,(H,21,22)/b11-7-,18-16-/t14-/m0/s1.
What are the key properties of 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 389.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124576426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).