N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide

C20H12ClIN2OS — CID 2277461

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C20H12ClIN2OS/c21-16-10-7-13(22)11-15(16)19(25)23-14-8-5-12(6-9-14)20-24-17-3-1-2-4-18(17)26-20/h1-11H,(H,23,25)
InChIKeyDBFYRQBRJWZBAH-UHFFFAOYSA-N
MW490.75 g/mol
LogP6.47
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide (PubChem CID 2277461) has the molecular formula C20H12ClIN2OS and a molecular weight of 490.75 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
PubChem CID2277461
Molecular FormulaC20H12ClIN2OS
Molecular Weight490.75 g/mol
Exact Mass489.94
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C20H12ClIN2OS/c21-16-10-7-13(22)11-15(16)19(25)23-14-8-5-12(6-9-14)20-24-17-3-1-2-4-18(17)26-20/h1-11H,(H,23,25)
InChIKeyDBFYRQBRJWZBAH-UHFFFAOYSA-N
XLogP6.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 56.47
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)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 17116673
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017691
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
CID 3120613
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
CID 112772424
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide (CID 2277461) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(I)ccc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide?
The InChIKey is DBFYRQBRJWZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClIN2OS/c21-16-10-7-13(22)11-15(16)19(25)23-14-8-5-12(6-9-14)20-24-17-3-1-2-4-18(17)26-20/h1-11H,(H,23,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide has a molecular weight of 490.75 g/mol, XLogP of 6.47, 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]-2-chloro-5-iodobenzamide is sourced from PubChem (CID 2277461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).