4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

C22H16IN3O4S2 — CID 136890043

IUPAC4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc(I)ccc3O)cc2s1
InChIInChI=1S/C22H16IN3O4S2/c1-30-20-7-4-17(26(28)29)9-14(20)12-31-22-25-18-5-3-16(10-21(18)32-22)24-11-13-8-15(23)2-6-19(13)27/h2-11,27H,12H2,1H3/b24-11+
InChIKeyZDWJTFZMNNFDRP-BHGWPJFGSA-N
MW577.43 g/mol
LogP6.57
Rot. Bonds7

About 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (PubChem CID 136890043) has the molecular formula C22H16IN3O4S2 and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
PubChem CID136890043
Molecular FormulaC22H16IN3O4S2
Molecular Weight577.43 g/mol
Exact Mass576.96
IUPAC Name4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc(I)ccc3O)cc2s1
InChIInChI=1S/C22H16IN3O4S2/c1-30-20-7-4-17(26(28)29)9-14(20)12-31-22-25-18-5-3-16(10-21(18)32-22)24-11-13-8-15(23)2-6-19(13)27/h2-11,27H,12H2,1H3/b24-11+
InChIKeyZDWJTFZMNNFDRP-BHGWPJFGSA-N
XLogP6.57
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
CID 135594314
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967
1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 135709505
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
(1R,2R,6S,7R)-4-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98054379
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135845975

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The IUPAC name of 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (CID 136890043) is 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc(I)ccc3O)cc2s1.
What is the InChIKey of 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The InChIKey is ZDWJTFZMNNFDRP-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H16IN3O4S2/c1-30-20-7-4-17(26(28)29)9-14(20)12-31-22-25-18-5-3-16(10-21(18)32-22)24-11-13-8-15(23)2-6-19(13)27/h2-11,27H,12H2,1H3/b24-11+.
What are the key properties of 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol has a molecular weight of 577.43 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 136890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).