N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide

C20H11Cl2N3O3S — CID 17110390

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2N3O3S/c21-12-9-14(20-23-16-6-1-2-7-17(16)29-20)18(15(22)10-12)24-19(26)11-4-3-5-13(8-11)25(27)28/h1-10H,(H,24,26)
InChIKeyZQZNUEZHUZVCHB-UHFFFAOYSA-N
MW444.30 g/mol
LogP6.43
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide (PubChem CID 17110390) has the molecular formula C20H11Cl2N3O3S and a molecular weight of 444.30 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
PubChem CID17110390
Molecular FormulaC20H11Cl2N3O3S
Molecular Weight444.30 g/mol
Exact Mass442.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2N3O3S/c21-12-9-14(20-23-16-6-1-2-7-17(16)29-20)18(15(22)10-12)24-19(26)11-4-3-5-13(8-11)25(27)28/h1-10H,(H,24,26)
InChIKeyZQZNUEZHUZVCHB-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)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
CID 17116628
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide (CID 17110390) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide is O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide?
The InChIKey is ZQZNUEZHUZVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3S/c21-12-9-14(20-23-16-6-1-2-7-17(16)29-20)18(15(22)10-12)24-19(26)11-4-3-5-13(8-11)25(27)28/h1-10H,(H,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-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-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide is sourced from PubChem (CID 17110390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).