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

C32H38N6O3S2 — CID 142860521

IUPACN-[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
SMILESCCNc1ccc(NC(=O)CN(C)C)cc1/N=C1\S/C(=C(\C)N(C)c2cc(OC)ccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H38N6O3S2/c1-7-33-25-15-13-23(34-29(39)20-36(3)4)17-26(25)35-32-38(19-22-11-9-8-10-12-22)31(40)30(43-32)21(2)37(5)27-18-24(41-6)14-16-28(27)42/h8-18,33,42H,7,19-20H2,1-6H3,(H,34,39)/b30-21+,35-32-
InChIKeyXIIWIDWWSRJVHX-FCMDVMHKSA-N
MW618.83 g/mol
LogP6.05
Rot. Bonds11

About 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

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 (PubChem CID 142860521) has the molecular formula C32H38N6O3S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID142860521
Molecular FormulaC32H38N6O3S2
Molecular Weight618.83 g/mol
Exact Mass618.24
IUPAC NameN-[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
SMILESCCNc1ccc(NC(=O)CN(C)C)cc1/N=C1\S/C(=C(\C)N(C)c2cc(OC)ccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H38N6O3S2/c1-7-33-25-15-13-23(34-29(39)20-36(3)4)17-26(25)35-32-38(19-22-11-9-8-10-12-22)31(40)30(43-32)21(2)37(5)27-18-24(41-6)14-16-28(27)42/h8-18,33,42H,7,19-20H2,1-6H3,(H,34,39)/b30-21+,35-32-
InChIKeyXIIWIDWWSRJVHX-FCMDVMHKSA-N
XLogP6.05
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142264294
(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one
CID 88915662
(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one
CID 143187443
N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide
CID 87373728
3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 73014415
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
3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 88915750
3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860563
methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate
CID 173221453
2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 72639863
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
N-(3,4-dimethylphenyl)-2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126383321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1ccc(NC(=O)CN(C)C)cc1/N=C1\S/C(=C(\C)N(C)c2cc(OC)ccc2S)C(=O)N1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is XIIWIDWWSRJVHX-FCMDVMHKSA-N. The full InChI is InChI=1S/C32H38N6O3S2/c1-7-33-25-15-13-23(34-29(39)20-36(3)4)17-26(25)35-32-38(19-22-11-9-8-10-12-22)31(40)30(43-32)21(2)37(5)27-18-24(41-6)14-16-28(27)42/h8-18,33,42H,7,19-20H2,1-6H3,(H,34,39)/b30-21+,35-32-.
What are the key properties of 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?
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 has a molecular weight of 618.83 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).