N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C16H11Cl2N3O3S — CID 40885347

IUPACN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H11Cl2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyNMERFCLAHLZNEL-MNDPQUGUSA-N
MW396.26 g/mol
LogP4.68
Rot. Bonds3

About N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 40885347) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID40885347
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC NameN-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H11Cl2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyNMERFCLAHLZNEL-MNDPQUGUSA-N
XLogP4.68
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
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-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbenzamide
CID 40885342
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204282
2-chloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885103
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 40885354
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 3331205
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 40885347) is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is NMERFCLAHLZNEL-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-.
What are the key properties of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 396.26 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 40885347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).