4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid

C27H16N2O2S2 — CID 143123904

IUPAC4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid
SMILESN#C/C(=C1/C=C(c2ccccc2)SC(c2ccc(C(=O)O)cc2)=C1)c1nc2ccccc2s1
InChIInChI=1S/C27H16N2O2S2/c28-16-21(26-29-22-8-4-5-9-23(22)33-26)20-14-24(17-6-2-1-3-7-17)32-25(15-20)18-10-12-19(13-11-18)27(30)31/h1-15H,(H,30,31)/b21-20+
InChIKeySCTWLDNQJGEDJC-QZQOTICOSA-N
MW464.57 g/mol
LogP7.10
Rot. Bonds4

About 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid

4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid (PubChem CID 143123904) has the molecular formula C27H16N2O2S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid
PubChem CID143123904
Molecular FormulaC27H16N2O2S2
Molecular Weight464.57 g/mol
Exact Mass464.07
IUPAC Name4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid
SMILESN#C/C(=C1/C=C(c2ccccc2)SC(c2ccc(C(=O)O)cc2)=C1)c1nc2ccccc2s1
InChIInChI=1S/C27H16N2O2S2/c28-16-21(26-29-22-8-4-5-9-23(22)33-26)20-14-24(17-6-2-1-3-7-17)32-25(15-20)18-10-12-19(13-11-18)27(30)31/h1-15H,(H,30,31)/b21-20+
InChIKeySCTWLDNQJGEDJC-QZQOTICOSA-N
XLogP7.10
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
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CID 3622106
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
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(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile
CID 11468262
4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid
CID 101494718
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
CID 4133106
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid (CID 143123904) is 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid is N#C/C(=C1/C=C(c2ccccc2)SC(c2ccc(C(=O)O)cc2)=C1)c1nc2ccccc2s1.
What is the InChIKey of 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid?
The InChIKey is SCTWLDNQJGEDJC-QZQOTICOSA-N. The full InChI is InChI=1S/C27H16N2O2S2/c28-16-21(26-29-22-8-4-5-9-23(22)33-26)20-14-24(17-6-2-1-3-7-17)32-25(15-20)18-10-12-19(13-11-18)27(30)31/h1-15H,(H,30,31)/b21-20+.
What are the key properties of 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid?
4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid is sourced from PubChem (CID 143123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).