(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate

C24H18N2O5S — CID 137089544

IUPAC(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3s2)cc(C)c1O
InChIInChI=1S/C24H18N2O5S/c1-14-11-16(12-15(2)23(14)27)3-10-22-25-20-9-4-17(13-21(20)32-22)24(28)31-19-7-5-18(6-8-19)26(29)30/h3-13,27H,1-2H3
InChIKeyPOQDEUOEXLSVCR-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.92
Rot. Bonds5

About (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate

(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 137089544) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
PubChem CID137089544
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3s2)cc(C)c1O
InChIInChI=1S/C24H18N2O5S/c1-14-11-16(12-15(2)23(14)27)3-10-22-25-20-9-4-17(13-21(20)32-22)24(28)31-19-7-5-18(6-8-19)26(29)30/h3-13,27H,1-2H3
InChIKeyPOQDEUOEXLSVCR-UHFFFAOYSA-N
XLogP5.92
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482610
(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482241
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate (CID 137089544) is (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate is Cc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3s2)cc(C)c1O.
What is the InChIKey of (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is POQDEUOEXLSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-14-11-16(12-15(2)23(14)27)3-10-22-25-20-9-4-17(13-21(20)32-22)24(28)31-19-7-5-18(6-8-19)26(29)30/h3-13,27H,1-2H3.
What are the key properties of (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 137089544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).