2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol

C34H30N4O9S2 — CID 158890802

IUPAC2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c([N+](=O)[O-])cc3s2)ccc1O.COc1cc(C=O)ccc1O.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N2O4S.C9H8N2O2S.C8H8O3/c1-10-7-12-16(9-13(10)19(21)22)24-17(18-12)6-4-11-3-5-14(20)15(8-11)23-2;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-11-8-4-6(5-9)2-3-7(8)10/h3-9,20H,1-2H3;3-4H,1-2H3;2-5,10H,1H3/b6-4+;;
InChIKeyJEFACFHXAMEBGS-SLNOCBGISA-N
MW702.77 g/mol
LogP8.43
Rot. Bonds7

About 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol

2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol (PubChem CID 158890802) has the molecular formula C34H30N4O9S2 and a molecular weight of 702.77 g/mol. Its IUPAC name is 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
PubChem CID158890802
Molecular FormulaC34H30N4O9S2
Molecular Weight702.77 g/mol
Exact Mass702.15
IUPAC Name2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c([N+](=O)[O-])cc3s2)ccc1O.COc1cc(C=O)ccc1O.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N2O4S.C9H8N2O2S.C8H8O3/c1-10-7-12-16(9-13(10)19(21)22)24-17(18-12)6-4-11-3-5-14(20)15(8-11)23-2;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-11-8-4-6(5-9)2-3-7(8)10/h3-9,20H,1-2H3;3-4H,1-2H3;2-5,10H,1H3/b6-4+;;
InChIKeyJEFACFHXAMEBGS-SLNOCBGISA-N
XLogP8.43
TPSA188.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
CID 130345281
CID 130345281
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 3921708

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The IUPAC name of 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol (CID 158890802) is 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol.
What is the SMILES notation for 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The canonical SMILES for 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol is COc1cc(/C=C/c2nc3cc(C)c([N+](=O)[O-])cc3s2)ccc1O.COc1cc(C=O)ccc1O.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The InChIKey is JEFACFHXAMEBGS-SLNOCBGISA-N. The full InChI is InChI=1S/C17H14N2O4S.C9H8N2O2S.C8H8O3/c1-10-7-12-16(9-13(10)19(21)22)24-17(18-12)6-4-11-3-5-14(20)15(8-11)23-2;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-11-8-4-6(5-9)2-3-7(8)10/h3-9,20H,1-2H3;3-4H,1-2H3;2-5,10H,1H3/b6-4+;;.
What are the key properties of 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol has a molecular weight of 702.77 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol is sourced from PubChem (CID 158890802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).