ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H14ClN3O5S — CID 41204282

IUPACethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClN3O5S/c1-2-27-15(23)10-21-16-12(19)7-5-9-14(16)28-18(21)20-17(24)11-6-3-4-8-13(11)22(25)26/h3-9H,2,10H2,1H3/b20-18-
InChIKeyXIRQAVNVOPCCNU-ZZEZOPTASA-N
MW419.85 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204282) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204282
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Nameethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClN3O5S/c1-2-27-15(23)10-21-16-12(19)7-5-9-14(16)28-18(21)20-17(24)11-6-3-4-8-13(11)22(25)26/h3-9H,2,10H2,1H3/b20-18-
InChIKeyXIRQAVNVOPCCNU-ZZEZOPTASA-N
XLogP3.57
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.57
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

ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 40885347
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204282) is ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(Cl)c21.
What is the InChIKey of ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XIRQAVNVOPCCNU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-2-27-15(23)10-21-16-12(19)7-5-9-14(16)28-18(21)20-17(24)11-6-3-4-8-13(11)22(25)26/h3-9H,2,10H2,1H3/b20-18-.
What are the key properties of ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 419.85 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).