N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide

C20H11ClIN3O3S — CID 3668346

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClIN3O3S/c21-14-7-5-11(9-17(14)25(27)28)19(26)23-15-8-6-12(22)10-13(15)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26)
InChIKeyLHGNWOVVJCQRNU-UHFFFAOYSA-N
MW535.75 g/mol
LogP6.38
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide (PubChem CID 3668346) has the molecular formula C20H11ClIN3O3S and a molecular weight of 535.75 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
PubChem CID3668346
Molecular FormulaC20H11ClIN3O3S
Molecular Weight535.75 g/mol
Exact Mass534.93
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClIN3O3S/c21-14-7-5-11(9-17(14)25(27)28)19(26)23-15-8-6-12(22)10-13(15)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26)
InChIKeyLHGNWOVVJCQRNU-UHFFFAOYSA-N
XLogP6.38
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3922423
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 3631036
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 5016796
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 45345771
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3598133
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
CID 19630916

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide (CID 3668346) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide is O=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide?
The InChIKey is LHGNWOVVJCQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClIN3O3S/c21-14-7-5-11(9-17(14)25(27)28)19(26)23-15-8-6-12(22)10-13(15)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide has a molecular weight of 535.75 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 3668346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).