N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide

C20H12ClIN2OS — CID 70815255

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(Cl)cccc1I
InChIInChI=1S/C20H12ClIN2OS/c21-14-7-4-8-15(22)18(14)19(25)23-13-6-3-5-12(11-13)20-24-16-9-1-2-10-17(16)26-20/h1-11H,(H,23,25)
InChIKeyYPYKEJCQHLDADP-UHFFFAOYSA-N
MW490.75 g/mol
LogP6.47
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide (PubChem CID 70815255) has the molecular formula C20H12ClIN2OS and a molecular weight of 490.75 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
PubChem CID70815255
Molecular FormulaC20H12ClIN2OS
Molecular Weight490.75 g/mol
Exact Mass489.94
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(Cl)cccc1I
InChIInChI=1S/C20H12ClIN2OS/c21-14-7-4-8-15(22)18(14)19(25)23-13-6-3-5-12(11-13)20-24-16-9-1-2-10-17(16)26-20/h1-11H,(H,23,25)
InChIKeyYPYKEJCQHLDADP-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-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155943148
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 51135182
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide (CID 70815255) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(Cl)cccc1I.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide?
The InChIKey is YPYKEJCQHLDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClIN2OS/c21-14-7-4-8-15(22)18(14)19(25)23-13-6-3-5-12(11-13)20-24-16-9-1-2-10-17(16)26-20/h1-11H,(H,23,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-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-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide is sourced from PubChem (CID 70815255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).