2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid

C34H31BN2O2S — CID 173398193

IUPAC2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid
SMILESCCC(C=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)=C1Sc2ccccc2N1CC
InChIInChI=1S/C34H31BN2O2S/c1-3-25(33-37(4-2)30-22-14-15-23-31(30)40-33)24-29(34(38)39)36-32(26-16-8-5-9-17-26)35(27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-24H,3-4H2,1-2H3,(H,38,39)/b29-24?,33-25?,36-32+
InChIKeyVHYOFCZVLSUXQY-YYWCARMNSA-N
MW542.51 g/mol
LogP6.55
Rot. Bonds9

About 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid

2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid (PubChem CID 173398193) has the molecular formula C34H31BN2O2S and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid.

Molecular Properties

Compound Name2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid
PubChem CID173398193
Molecular FormulaC34H31BN2O2S
Molecular Weight542.51 g/mol
Exact Mass542.22
IUPAC Name2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid
SMILESCCC(C=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)=C1Sc2ccccc2N1CC
InChIInChI=1S/C34H31BN2O2S/c1-3-25(33-37(4-2)30-22-14-15-23-31(30)40-33)24-29(34(38)39)36-32(26-16-8-5-9-17-26)35(27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-24H,3-4H2,1-2H3,(H,38,39)/b29-24?,33-25?,36-32+
InChIKeyVHYOFCZVLSUXQY-YYWCARMNSA-N
XLogP6.55
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid?
The IUPAC name of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid (CID 173398193) is 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid.
What is the SMILES notation for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid?
The canonical SMILES for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid is CCC(C=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)=C1Sc2ccccc2N1CC.
What is the InChIKey of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid?
The InChIKey is VHYOFCZVLSUXQY-YYWCARMNSA-N. The full InChI is InChI=1S/C34H31BN2O2S/c1-3-25(33-37(4-2)30-22-14-15-23-31(30)40-33)24-29(34(38)39)36-32(26-16-8-5-9-17-26)35(27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-24H,3-4H2,1-2H3,(H,38,39)/b29-24?,33-25?,36-32+.
What are the key properties of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid?
2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid has a molecular weight of 542.51 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid is sourced from PubChem (CID 173398193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).