N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C19H19N3O2S3 — CID 2270662

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCc1csc(NC(=O)CN2C(=O)/C(=C\c3ccc(C(C)C)cc3)SC2=S)n1
InChIInChI=1S/C19H19N3O2S3/c1-11(2)14-6-4-13(5-7-14)8-15-17(24)22(19(25)27-15)9-16(23)21-18-20-12(3)10-26-18/h4-8,10-11H,9H2,1-3H3,(H,20,21,23)/b15-8+
InChIKeyDRTAIJGTKDJXQP-OVCLIPMQSA-N
MW417.58 g/mol
LogP4.41
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2270662) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID2270662
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCc1csc(NC(=O)CN2C(=O)/C(=C\c3ccc(C(C)C)cc3)SC2=S)n1
InChIInChI=1S/C19H19N3O2S3/c1-11(2)14-6-4-13(5-7-14)8-15-17(24)22(19(25)27-15)9-16(23)21-18-20-12(3)10-26-18/h4-8,10-11H,9H2,1-3H3,(H,20,21,23)/b15-8+
InChIKeyDRTAIJGTKDJXQP-OVCLIPMQSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1371463
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629482
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18865012
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048
2-[(5Z)-2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232145
ethyl 3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182620
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341384
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629494
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 158135642

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 2270662) is N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is Cc1csc(NC(=O)CN2C(=O)/C(=C\c3ccc(C(C)C)cc3)SC2=S)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is DRTAIJGTKDJXQP-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-11(2)14-6-4-13(5-7-14)8-15-17(24)22(19(25)27-15)9-16(23)21-18-20-12(3)10-26-18/h4-8,10-11H,9H2,1-3H3,(H,20,21,23)/b15-8+.
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 417.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2270662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).