N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide

C35H43N7O3S2 — CID 88915677

IUPACN-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
SMILESCCNc1ccc(NC(=O)CN(C)C)cc1C/N=C1\S/C(=C2\Sc3ccc(OCCN(C)C)cc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C35H43N7O3S2/c1-7-36-28-15-13-26(38-31(43)23-40(4)5)19-25(28)21-37-35-42(22-24-11-9-8-10-12-24)33(44)32(47-35)34-41(6)29-20-27(14-16-30(29)46-34)45-18-17-39(2)3/h8-16,19-20,36H,7,17-18,21-23H2,1-6H3,(H,38,43)/b34-32-,37-35-
InChIKeyIBHHLOCGUAHSQJ-PAFNOTOKSA-N
MW673.91 g/mol
LogP5.60
Rot. Bonds13

About N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide

N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide (PubChem CID 88915677) has the molecular formula C35H43N7O3S2 and a molecular weight of 673.91 g/mol. Its IUPAC name is N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
PubChem CID88915677
Molecular FormulaC35H43N7O3S2
Molecular Weight673.91 g/mol
Exact Mass673.29
IUPAC NameN-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
SMILESCCNc1ccc(NC(=O)CN(C)C)cc1C/N=C1\S/C(=C2\Sc3ccc(OCCN(C)C)cc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C35H43N7O3S2/c1-7-36-28-15-13-26(38-31(43)23-40(4)5)19-25(28)21-37-35-42(22-24-11-9-8-10-12-24)33(44)32(47-35)34-41(6)29-20-27(14-16-30(29)46-34)45-18-17-39(2)3/h8-16,19-20,36H,7,17-18,21-23H2,1-6H3,(H,38,43)/b34-32-,37-35-
InChIKeyIBHHLOCGUAHSQJ-PAFNOTOKSA-N
XLogP5.60
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide with MolForge

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Related Compounds

[(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate
CID 10175267
N-[3-[[(5E)-3-benzyl-5-[1-(5-methoxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
CID 142860521
methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate
CID 21061523
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6128771
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947
3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
CID 3254037
3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
CID 3834745
tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)
CID 155823036
3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine
CID 90484936
(5E)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 2254261
N,N-dimethyl-2-(10-methylphenothiazin-2-yl)oxyethanamine
CID 15129039
methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate
CID 72639877

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide (CID 88915677) is N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide is CCNc1ccc(NC(=O)CN(C)C)cc1C/N=C1\S/C(=C2\Sc3ccc(OCCN(C)C)cc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide?
The InChIKey is IBHHLOCGUAHSQJ-PAFNOTOKSA-N. The full InChI is InChI=1S/C35H43N7O3S2/c1-7-36-28-15-13-26(38-31(43)23-40(4)5)19-25(28)21-37-35-42(22-24-11-9-8-10-12-24)33(44)32(47-35)34-41(6)29-20-27(14-16-30(29)46-34)45-18-17-39(2)3/h8-16,19-20,36H,7,17-18,21-23H2,1-6H3,(H,38,43)/b34-32-,37-35-.
What are the key properties of N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide?
N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide has a molecular weight of 673.91 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(5Z)-3-benzyl-5-[5-[2-(dimethylamino)ethoxy]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 88915677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).