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

C21H14ClIN2OS — CID 17116673

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C21H14ClIN2OS/c1-12-10-13(21-25-18-4-2-3-5-19(18)27-21)6-9-17(12)24-20(26)15-11-14(23)7-8-16(15)22/h2-11H,1H3,(H,24,26)
InChIKeyPFIVMEBYDKPIES-UHFFFAOYSA-N
MW504.78 g/mol
LogP6.78
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide (PubChem CID 17116673) has the molecular formula C21H14ClIN2OS and a molecular weight of 504.78 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
PubChem CID17116673
Molecular FormulaC21H14ClIN2OS
Molecular Weight504.78 g/mol
Exact Mass503.96
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C21H14ClIN2OS/c1-12-10-13(21-25-18-4-2-3-5-19(18)27-21)6-9-17(12)24-20(26)15-11-14(23)7-8-16(15)22/h2-11H,1H3,(H,24,26)
InChIKeyPFIVMEBYDKPIES-UHFFFAOYSA-N
XLogP6.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.78
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-chlorobenzamide
CID 46785977
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 46381200
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17116671
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide (CID 17116673) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide is Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc(I)ccc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The InChIKey is PFIVMEBYDKPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClIN2OS/c1-12-10-13(21-25-18-4-2-3-5-19(18)27-21)6-9-17(12)24-20(26)15-11-14(23)7-8-16(15)22/h2-11H,1H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide has a molecular weight of 504.78 g/mol, XLogP of 6.78, 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)-2-methylphenyl]-2-chloro-5-iodobenzamide is sourced from PubChem (CID 17116673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).