ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C20H18ClN3O6S — CID 41204423

IUPACethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C20H18ClN3O6S/c1-3-29-15-6-5-7-16-18(15)23(11-17(25)30-4-2)20(31-16)22-19(26)13-10-12(24(27)28)8-9-14(13)21/h5-10H,3-4,11H2,1-2H3/b22-20-
InChIKeyBOSOWOFEHPXSHG-XDOYNYLZSA-N
MW463.90 g/mol
LogP3.97
Rot. Bonds7

About ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204423) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204423
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Nameethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C20H18ClN3O6S/c1-3-29-15-6-5-7-16-18(15)23(11-17(25)30-4-2)20(31-16)22-19(26)13-10-12(24(27)28)8-9-14(13)21/h5-10H,3-4,11H2,1-2H3/b22-20-
InChIKeyBOSOWOFEHPXSHG-XDOYNYLZSA-N
XLogP3.97
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347
ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204282
ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941616
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204140
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41204423) is ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(OCC)c21.
What is the InChIKey of ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BOSOWOFEHPXSHG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-3-29-15-6-5-7-16-18(15)23(11-17(25)30-4-2)20(31-16)22-19(26)13-10-12(24(27)28)8-9-14(13)21/h5-10H,3-4,11H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 463.90 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).