2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C27H21F3N4O2S2 — CID 2341538

IUPAC2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(N/C(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(/C#N)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C27H21F3N4O2S2/c1-16-7-12-21(17(2)13-16)33-25(20(14-31)26-34-22-5-3-4-6-23(22)38-26)37-15-24(35)32-18-8-10-19(11-9-18)36-27(28,29)30/h3-13,33H,15H2,1-2H3,(H,32,35)/b25-20+
InChIKeyRQKAXZMQPILUOR-LKUDQCMESA-N
MW554.62 g/mol
LogP7.49
Rot. Bonds8

About 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2341538) has the molecular formula C27H21F3N4O2S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2341538
Molecular FormulaC27H21F3N4O2S2
Molecular Weight554.62 g/mol
Exact Mass554.11
IUPAC Name2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(N/C(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(/C#N)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C27H21F3N4O2S2/c1-16-7-12-21(17(2)13-16)33-25(20(14-31)26-34-22-5-3-4-6-23(22)38-26)37-15-24(35)32-18-8-10-19(11-9-18)36-27(28,29)30/h3-13,33H,15H2,1-2H3,(H,32,35)/b25-20+
InChIKeyRQKAXZMQPILUOR-LKUDQCMESA-N
XLogP7.49
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2341538) is 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1ccc(N/C(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(/C#N)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is RQKAXZMQPILUOR-LKUDQCMESA-N. The full InChI is InChI=1S/C27H21F3N4O2S2/c1-16-7-12-21(17(2)13-16)33-25(20(14-31)26-34-22-5-3-4-6-23(22)38-26)37-15-24(35)32-18-8-10-19(11-9-18)36-27(28,29)30/h3-13,33H,15H2,1-2H3,(H,32,35)/b25-20+.
What are the key properties of 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 554.62 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2341538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).