N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide

C20H12I2N2O2S — CID 3120613

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc(I)ccc1I
InChIInChI=1S/C20H12I2N2O2S/c21-11-5-8-15(22)14(9-11)19(26)23-12-6-7-13(17(25)10-12)20-24-16-3-1-2-4-18(16)27-20/h1-10,25H,(H,23,26)
InChIKeyKYXGSXJVEVQUBU-UHFFFAOYSA-N
MW598.20 g/mol
LogP6.13
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide (PubChem CID 3120613) has the molecular formula C20H12I2N2O2S and a molecular weight of 598.20 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
PubChem CID3120613
Molecular FormulaC20H12I2N2O2S
Molecular Weight598.20 g/mol
Exact Mass597.87
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc(I)ccc1I
InChIInChI=1S/C20H12I2N2O2S/c21-11-5-8-15(22)14(9-11)19(26)23-12-6-7-13(17(25)10-12)20-24-16-3-1-2-4-18(16)27-20/h1-10,25H,(H,23,26)
InChIKeyKYXGSXJVEVQUBU-UHFFFAOYSA-N
XLogP6.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.20
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide (CID 3120613) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc(I)ccc1I.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide?
The InChIKey is KYXGSXJVEVQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12I2N2O2S/c21-11-5-8-15(22)14(9-11)19(26)23-12-6-7-13(17(25)10-12)20-24-16-3-1-2-4-18(16)27-20/h1-10,25H,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide has a molecular weight of 598.20 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide is sourced from PubChem (CID 3120613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).