3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C36H31F3N6OS2 — CID 142860588

IUPAC3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2/CN(C)c3ccc(NCc4ccc(C(F)(F)F)cc4)cc3S2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C36H31F3N6OS2/c1-3-41-28-15-11-25(19-40)17-29(28)43-35-45(21-24-7-5-4-6-8-24)34(46)33(48-35)32-22-44(2)30-16-14-27(18-31(30)47-32)42-20-23-9-12-26(13-10-23)36(37,38)39/h4-18,41-42H,3,20-22H2,1-2H3/b33-32-,43-35-
InChIKeyHVYLLOGKWAKYMX-XVJOUMIWSA-N
MW684.81 g/mol
LogP8.84
Rot. Bonds8

About 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 142860588) has the molecular formula C36H31F3N6OS2 and a molecular weight of 684.81 g/mol. Its IUPAC name is 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
PubChem CID142860588
Molecular FormulaC36H31F3N6OS2
Molecular Weight684.81 g/mol
Exact Mass684.20
IUPAC Name3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2/CN(C)c3ccc(NCc4ccc(C(F)(F)F)cc4)cc3S2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C36H31F3N6OS2/c1-3-41-28-15-11-25(19-40)17-29(28)43-35-45(21-24-7-5-4-6-8-24)34(46)33(48-35)32-22-44(2)30-16-14-27(18-31(30)47-32)42-20-23-9-12-26(13-10-23)36(37,38)39/h4-18,41-42H,3,20-22H2,1-2H3/b33-32-,43-35-
InChIKeyHVYLLOGKWAKYMX-XVJOUMIWSA-N
XLogP8.84
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The IUPAC name of 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 142860588) is 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.
What is the SMILES notation for 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The canonical SMILES for 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2/CN(C)c3ccc(NCc4ccc(C(F)(F)F)cc4)cc3S2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The InChIKey is HVYLLOGKWAKYMX-XVJOUMIWSA-N. The full InChI is InChI=1S/C36H31F3N6OS2/c1-3-41-28-15-11-25(19-40)17-29(28)43-35-45(21-24-7-5-4-6-8-24)34(46)33(48-35)32-22-44(2)30-16-14-27(18-31(30)47-32)42-20-23-9-12-26(13-10-23)36(37,38)39/h4-18,41-42H,3,20-22H2,1-2H3/b33-32-,43-35-.
What are the key properties of 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 684.81 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 142860588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).