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

C16H13N3O3S2 — CID 124578485

IUPAC2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C16H13N3O3S2/c17-12(20)8-22-10-3-1-9(2-4-10)7-11-14(21)13(15(18)24-11)16-19-5-6-23-16/h1-7,13,18H,8H2,(H2,17,20)/b11-7-,18-15-/t13-/m1/s1
InChIKeyDCAINOSDQKSXAQ-ZDUGMJMZSA-N
MW359.43 g/mol
LogP2.43
Rot. Bonds5

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

2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide (PubChem CID 124578485) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
PubChem CID124578485
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C16H13N3O3S2/c17-12(20)8-22-10-3-1-9(2-4-10)7-11-14(21)13(15(18)24-11)16-19-5-6-23-16/h1-7,13,18H,8H2,(H2,17,20)/b11-7-,18-15-/t13-/m1/s1
InChIKeyDCAINOSDQKSXAQ-ZDUGMJMZSA-N
XLogP2.43
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.43
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

(2Z,4R)-5-imino-2-[(4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124578082
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041
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-[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
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
(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
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide (CID 124578485) is 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide is [H]/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide?
The InChIKey is DCAINOSDQKSXAQ-ZDUGMJMZSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c17-12(20)8-22-10-3-1-9(2-4-10)7-11-14(21)13(15(18)24-11)16-19-5-6-23-16/h1-7,13,18H,8H2,(H2,17,20)/b11-7-,18-15-/t13-/m1/s1.
What are the key properties of 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide has a molecular weight of 359.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124578485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).