2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C14H8Cl2N2OS2 — CID 3598129

IUPAC2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc(Cl)cc2Cl)C(=O)C1c1nccs1
InChIInChI=1S/C14H8Cl2N2OS2/c15-8-2-1-7(9(16)6-8)5-10-12(19)11(13(17)21-10)14-18-3-4-20-14/h1-6,11,17H/b10-5?,17-13-
InChIKeyNESHSZKCFWCNAH-SDYFBEICSA-N
MW355.27 g/mol
LogP4.87
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 3598129) has the molecular formula C14H8Cl2N2OS2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID3598129
Molecular FormulaC14H8Cl2N2OS2
Molecular Weight355.27 g/mol
Exact Mass353.95
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc(Cl)cc2Cl)C(=O)C1c1nccs1
InChIInChI=1S/C14H8Cl2N2OS2/c15-8-2-1-7(9(16)6-8)5-10-12(19)11(13(17)21-10)14-18-3-4-20-14/h1-6,11,17H/b10-5?,17-13-
InChIKeyNESHSZKCFWCNAH-SDYFBEICSA-N
XLogP4.87
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124580993
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
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
(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
(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343872
2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 3598129) is 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\SC(=Cc2ccc(Cl)cc2Cl)C(=O)C1c1nccs1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is NESHSZKCFWCNAH-SDYFBEICSA-N. The full InChI is InChI=1S/C14H8Cl2N2OS2/c15-8-2-1-7(9(16)6-8)5-10-12(19)11(13(17)21-10)14-18-3-4-20-14/h1-6,11,17H/b10-5?,17-13-.
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 355.27 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 3598129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).