4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol

C21H14BrN3O3S2 — CID 5038093

IUPAC4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)ccc1O
InChIInChI=1S/C21H14BrN3O3S2/c22-15-4-1-13(2-5-15)12-29-21-24-17-7-6-16(10-20(17)30-21)23-11-14-3-8-19(26)18(9-14)25(27)28/h1-11,26H,12H2/b23-11+
InChIKeySYMTXHXRRXOUDH-FOKLQQMPSA-N
MW500.40 g/mol
LogP6.72
Rot. Bonds6

About 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol

4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol (PubChem CID 5038093) has the molecular formula C21H14BrN3O3S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
PubChem CID5038093
Molecular FormulaC21H14BrN3O3S2
Molecular Weight500.40 g/mol
Exact Mass498.97
IUPAC Name4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)ccc1O
InChIInChI=1S/C21H14BrN3O3S2/c22-15-4-1-13(2-5-15)12-29-21-24-17-7-6-16(10-20(17)30-21)23-11-14-3-8-19(26)18(9-14)25(27)28/h1-11,26H,12H2/b23-11+
InChIKeySYMTXHXRRXOUDH-FOKLQQMPSA-N
XLogP6.72
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol (CID 5038093) is 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol is O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)ccc1O.
What is the InChIKey of 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The InChIKey is SYMTXHXRRXOUDH-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H14BrN3O3S2/c22-15-4-1-13(2-5-15)12-29-21-24-17-7-6-16(10-20(17)30-21)23-11-14-3-8-19(26)18(9-14)25(27)28/h1-11,26H,12H2/b23-11+.
What are the key properties of 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol has a molecular weight of 500.40 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol is sourced from PubChem (CID 5038093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).