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

C20H11Cl2N3O3S — CID 22781658

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2N3O3S/c21-14-8-5-11(9-17(14)25(27)28)19(26)23-12-6-7-13(15(22)10-12)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26)
InChIKeyWUSLDEATNAMZLB-UHFFFAOYSA-N
MW444.30 g/mol
LogP6.43
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide (PubChem CID 22781658) has the molecular formula C20H11Cl2N3O3S and a molecular weight of 444.30 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
PubChem CID22781658
Molecular FormulaC20H11Cl2N3O3S
Molecular Weight444.30 g/mol
Exact Mass442.99
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2N3O3S/c21-14-8-5-11(9-17(14)25(27)28)19(26)23-12-6-7-13(15(22)10-12)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26)
InChIKeyWUSLDEATNAMZLB-UHFFFAOYSA-N
XLogP6.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.30
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-4-chloro-3-nitrobenzamide
CID 3668346
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3598133
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide (CID 22781658) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide?
The InChIKey is WUSLDEATNAMZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3S/c21-14-8-5-11(9-17(14)25(27)28)19(26)23-12-6-7-13(15(22)10-12)20-24-16-3-1-2-4-18(16)29-20/h1-10H,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide has a molecular weight of 444.30 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 22781658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).