N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide

C29H23F3N6O2S2 — CID 21061524

IUPACN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(NC(=O)C(F)(F)F)cc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H23F3N6O2S2/c1-3-34-20-11-9-18(15-33)13-21(20)36-28-38(16-17-7-5-4-6-8-17)25(39)24(42-28)26-37(2)22-14-19(10-12-23(22)41-26)35-27(40)29(30,31)32/h4-14,34H,3,16H2,1-2H3,(H,35,40)/b26-24-,36-28-
InChIKeyIMFUCTHQSHVJAP-AFQLFQFUSA-N
MW608.67 g/mol
LogP6.67
Rot. Bonds6

About N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide

N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 21061524) has the molecular formula C29H23F3N6O2S2 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID21061524
Molecular FormulaC29H23F3N6O2S2
Molecular Weight608.67 g/mol
Exact Mass608.13
IUPAC NameN-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(NC(=O)C(F)(F)F)cc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H23F3N6O2S2/c1-3-34-20-11-9-18(15-33)13-21(20)36-28-38(16-17-7-5-4-6-8-17)25(39)24(42-28)26-37(2)22-14-19(10-12-23(22)41-26)35-27(40)29(30,31)32/h4-14,34H,3,16H2,1-2H3,(H,35,40)/b26-24-,36-28-
InChIKeyIMFUCTHQSHVJAP-AFQLFQFUSA-N
XLogP6.67
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide (CID 21061524) is N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(NC(=O)C(F)(F)F)cc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IMFUCTHQSHVJAP-AFQLFQFUSA-N. The full InChI is InChI=1S/C29H23F3N6O2S2/c1-3-34-20-11-9-18(15-33)13-21(20)36-28-38(16-17-7-5-4-6-8-17)25(39)24(42-28)26-37(2)22-14-19(10-12-23(22)41-26)35-27(40)29(30,31)32/h4-14,34H,3,16H2,1-2H3,(H,35,40)/b26-24-,36-28-.
What are the key properties of N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide?
N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 608.67 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21061524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).