3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C17H14ClN3O4S — CID 5157854

IUPAC3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14ClN3O4S/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-
InChIKeyWXPUSTHVWRMCDU-ZPHPHTNESA-N
MW391.84 g/mol
LogP3.65
Rot. Bonds5

About 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 5157854) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID5157854
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14ClN3O4S/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-
InChIKeyWXPUSTHVWRMCDU-ZPHPHTNESA-N
XLogP3.65
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 4694627
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 5157854) is 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is WXPUSTHVWRMCDU-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-.
What are the key properties of 3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 391.84 g/mol, XLogP of 3.65, 5 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-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 5157854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).