3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

C34H26F3N5OS2 — CID 20626623

IUPAC3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCc4ccc(C(F)(F)F)cc4)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H26F3N5OS2/c1-21-8-9-24(18-38)16-27(21)40-33-42(20-23-6-4-3-5-7-23)31(43)30(45-33)32-41(2)28-15-14-26(17-29(28)44-32)39-19-22-10-12-25(13-11-22)34(35,36)37/h3-17,39H,19-20H2,1-2H3/b32-30-,40-33-
InChIKeyLZMJQIRNDJGFPA-FPRVIAIDSA-N
MW641.74 g/mol
LogP8.67
Rot. Bonds6

About 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (PubChem CID 20626623) has the molecular formula C34H26F3N5OS2 and a molecular weight of 641.74 g/mol. Its IUPAC name is 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
PubChem CID20626623
Molecular FormulaC34H26F3N5OS2
Molecular Weight641.74 g/mol
Exact Mass641.15
IUPAC Name3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCc4ccc(C(F)(F)F)cc4)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H26F3N5OS2/c1-21-8-9-24(18-38)16-27(21)40-33-42(20-23-6-4-3-5-7-23)31(43)30(45-33)32-41(2)28-15-14-26(17-29(28)44-32)39-19-22-10-12-25(13-11-22)34(35,36)37/h3-17,39H,19-20H2,1-2H3/b32-30-,40-33-
InChIKeyLZMJQIRNDJGFPA-FPRVIAIDSA-N
XLogP8.67
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (CID 20626623) is 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCc4ccc(C(F)(F)F)cc4)ccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The InChIKey is LZMJQIRNDJGFPA-FPRVIAIDSA-N. The full InChI is InChI=1S/C34H26F3N5OS2/c1-21-8-9-24(18-38)16-27(21)40-33-42(20-23-6-4-3-5-7-23)31(43)30(45-33)32-41(2)28-15-14-26(17-29(28)44-32)39-19-22-10-12-25(13-11-22)34(35,36)37/h3-17,39H,19-20H2,1-2H3/b32-30-,40-33-.
What are the key properties of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile has a molecular weight of 641.74 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is sourced from PubChem (CID 20626623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).