ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one

C36H42N8O7S4 — CID 158468204

IUPACethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one
SMILESCC.CC.CCOC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccccc3)NC2=O)s1.CCOC(=O)Nc1ncc(C=O)s1.O=C1CS/C(=N\c2ccccc2)N1
InChIInChI=1S/C16H14N4O3S2.C9H8N2OS.C7H8N2O3S.2C2H6/c1-2-23-16(22)20-14-17-9-11(24-14)8-12-13(21)19-15(25-12)18-10-6-4-3-5-7-10;12-8-6-13-9(11-8)10-7-4-2-1-3-5-7;1-2-12-7(11)9-6-8-3-5(4-10)13-6;2*1-2/h3-9H,2H2,1H3,(H,17,20,22)(H,18,19,21);1-5H,6H2,(H,10,11,12);3-4H,2H2,1H3,(H,8,9,11);2*1-2H3/b12-8-;;;;
InChIKeyHGAGRTCEEZDIGO-UFIGFONYSA-N
MW827.05 g/mol
LogP8.72
Rot. Bonds8

About ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one

ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 158468204) has the molecular formula C36H42N8O7S4 and a molecular weight of 827.05 g/mol. Its IUPAC name is ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Nameethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one
PubChem CID158468204
Molecular FormulaC36H42N8O7S4
Molecular Weight827.05 g/mol
Exact Mass826.21
IUPAC Nameethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one
SMILESCC.CC.CCOC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccccc3)NC2=O)s1.CCOC(=O)Nc1ncc(C=O)s1.O=C1CS/C(=N\c2ccccc2)N1
InChIInChI=1S/C16H14N4O3S2.C9H8N2OS.C7H8N2O3S.2C2H6/c1-2-23-16(22)20-14-17-9-11(24-14)8-12-13(21)19-15(25-12)18-10-6-4-3-5-7-10;12-8-6-13-9(11-8)10-7-4-2-1-3-5-7;1-2-12-7(11)9-6-8-3-5(4-10)13-6;2*1-2/h3-9H,2H2,1H3,(H,17,20,22)(H,18,19,21);1-5H,6H2,(H,10,11,12);3-4H,2H2,1H3,(H,8,9,11);2*1-2H3/b12-8-;;;;
InChIKeyHGAGRTCEEZDIGO-UFIGFONYSA-N
XLogP8.72
TPSA202.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one with MolForge

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Related Compounds

2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)
CID 158153510
4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 137156535
N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
CID 137139971
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 137044981
4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137125230
4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137169628
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea
CID 137098309
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
(5Z)-5-[(4-ethoxy-2-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135700421
N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
CID 137023194
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one (CID 158468204) is ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one is CC.CC.CCOC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccccc3)NC2=O)s1.CCOC(=O)Nc1ncc(C=O)s1.O=C1CS/C(=N\c2ccccc2)N1.
What is the InChIKey of ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is HGAGRTCEEZDIGO-UFIGFONYSA-N. The full InChI is InChI=1S/C16H14N4O3S2.C9H8N2OS.C7H8N2O3S.2C2H6/c1-2-23-16(22)20-14-17-9-11(24-14)8-12-13(21)19-15(25-12)18-10-6-4-3-5-7-10;12-8-6-13-9(11-8)10-7-4-2-1-3-5-7;1-2-12-7(11)9-6-8-3-5(4-10)13-6;2*1-2/h3-9H,2H2,1H3,(H,17,20,22)(H,18,19,21);1-5H,6H2,(H,10,11,12);3-4H,2H2,1H3,(H,8,9,11);2*1-2H3/b12-8-;;;;.
What are the key properties of ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one?
ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 827.05 g/mol, XLogP of 8.72, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 158468204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).