methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H19N3O5S — CID 8612260

IUPACmethyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CCC(=O)OC
InChIInChI=1S/C20H19N3O5S/c1-3-13-8-9-16-17(12-13)29-20(22(16)11-10-18(24)28-2)21-19(25)14-6-4-5-7-15(14)23(26)27/h4-9,12H,3,10-11H2,1-2H3/b21-20-
InChIKeyQZRRKFCRSUGVPP-MRCUWXFGSA-N
MW413.46 g/mol
LogP3.48
Rot. Bonds6

About methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612260) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612260
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CCC(=O)OC
InChIInChI=1S/C20H19N3O5S/c1-3-13-8-9-16-17(12-13)29-20(22(16)11-10-18(24)28-2)21-19(25)14-6-4-5-7-15(14)23(26)27/h4-9,12H,3,10-11H2,1-2H3/b21-20-
InChIKeyQZRRKFCRSUGVPP-MRCUWXFGSA-N
XLogP3.48
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7525007
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694517
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612649
methyl 2-[2-(2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006692
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612260) is methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CCC(=O)OC.
What is the InChIKey of methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is QZRRKFCRSUGVPP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-13-8-9-16-17(12-13)29-20(22(16)11-10-18(24)28-2)21-19(25)14-6-4-5-7-15(14)23(26)27/h4-9,12H,3,10-11H2,1-2H3/b21-20-.
What are the key properties of methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 413.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).