N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide

C16H11BrClN3O3S — CID 4124535

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C16H11BrClN3O3S/c1-2-20-13-6-3-9(17)7-14(13)25-16(20)19-15(22)11-8-10(21(23)24)4-5-12(11)18/h3-8H,2H2,1H3/b19-16-
InChIKeyPNFMSDJRZFOSSN-MNDPQUGUSA-N
MW440.71 g/mol
LogP4.79
Rot. Bonds3

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide (PubChem CID 4124535) has the molecular formula C16H11BrClN3O3S and a molecular weight of 440.71 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
PubChem CID4124535
Molecular FormulaC16H11BrClN3O3S
Molecular Weight440.71 g/mol
Exact Mass438.94
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C16H11BrClN3O3S/c1-2-20-13-6-3-9(17)7-14(13)25-16(20)19-15(22)11-8-10(21(23)24)4-5-12(11)18/h3-8H,2H2,1H3/b19-16-
InChIKeyPNFMSDJRZFOSSN-MNDPQUGUSA-N
XLogP4.79
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 54.79
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

2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3407742
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 40951585

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide (CID 4124535) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide is CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide?
The InChIKey is PNFMSDJRZFOSSN-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H11BrClN3O3S/c1-2-20-13-6-3-9(17)7-14(13)25-16(20)19-15(22)11-8-10(21(23)24)4-5-12(11)18/h3-8H,2H2,1H3/b19-16-.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide has a molecular weight of 440.71 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 4124535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).