3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide

C18H16ClN3O4S — CID 16851198

IUPAC3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-9-8-21-15-11-14(22(24)25)6-7-16(15)27-18(21)20-17(23)12-4-3-5-13(19)10-12/h3-7,10-11H,2,8-9H2,1H3/b20-18-
InChIKeyQRTHVVXFXRQRBC-ZZEZOPTASA-N
MW405.86 g/mol
LogP4.04
Rot. Bonds6

About 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide

3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 16851198) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID16851198
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-9-8-21-15-11-14(22(24)25)6-7-16(15)27-18(21)20-17(23)12-4-3-5-13(19)10-12/h3-7,10-11H,2,8-9H2,1H3/b20-18-
InChIKeyQRTHVVXFXRQRBC-ZZEZOPTASA-N
XLogP4.04
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 16851267
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 16851198) is 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is QRTHVVXFXRQRBC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-2-26-9-8-21-15-11-14(22(24)25)6-7-16(15)27-18(21)20-17(23)12-4-3-5-13(19)10-12/h3-7,10-11H,2,8-9H2,1H3/b20-18-.
What are the key properties of 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 405.86 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 16851198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).