N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide

C20H13IN2OS — CID 2266955

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(I)c1
InChIInChI=1S/C20H13IN2OS/c21-15-5-3-4-14(12-15)19(24)22-16-10-8-13(9-11-16)20-23-17-6-1-2-7-18(17)25-20/h1-12H,(H,22,24)
InChIKeyCLBWDCRWFMGDMJ-UHFFFAOYSA-N
MW456.31 g/mol
LogP5.82
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide (PubChem CID 2266955) has the molecular formula C20H13IN2OS and a molecular weight of 456.31 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
PubChem CID2266955
Molecular FormulaC20H13IN2OS
Molecular Weight456.31 g/mol
Exact Mass455.98
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(I)c1
InChIInChI=1S/C20H13IN2OS/c21-15-5-3-4-14(12-15)19(24)22-16-10-8-13(9-11-16)20-23-17-6-1-2-7-18(17)25-20/h1-12H,(H,22,24)
InChIKeyCLBWDCRWFMGDMJ-UHFFFAOYSA-N
XLogP5.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-methylbenzamide
CID 780722
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33171274
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide (CID 2266955) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(I)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide?
The InChIKey is CLBWDCRWFMGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IN2OS/c21-15-5-3-4-14(12-15)19(24)22-16-10-8-13(9-11-16)20-23-17-6-1-2-7-18(17)25-20/h1-12H,(H,22,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide has a molecular weight of 456.31 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide is sourced from PubChem (CID 2266955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).