ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate

C24H18ClN3O6S — CID 71606409

IUPACethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18ClN3O6S/c1-2-33-22(29)13-34-20-12-17(25)16(11-19(20)28(31)32)23(30)26-15-7-5-6-14(10-15)24-27-18-8-3-4-9-21(18)35-24/h3-12H,2,13H2,1H3,(H,26,30)
InChIKeyVVXXTOASQWPXMH-UHFFFAOYSA-N
MW511.94 g/mol
LogP5.72
Rot. Bonds8

About ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate

ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate (PubChem CID 71606409) has the molecular formula C24H18ClN3O6S and a molecular weight of 511.94 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate
PubChem CID71606409
Molecular FormulaC24H18ClN3O6S
Molecular Weight511.94 g/mol
Exact Mass511.06
IUPAC Nameethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18ClN3O6S/c1-2-33-22(29)13-34-20-12-17(25)16(11-19(20)28(31)32)23(30)26-15-7-5-6-14(10-15)24-27-18-8-3-4-9-21(18)35-24/h3-12H,2,13H2,1H3,(H,26,30)
InChIKeyVVXXTOASQWPXMH-UHFFFAOYSA-N
XLogP5.72
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
CID 46401688
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 5234322
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 51135182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate (CID 71606409) is ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate is CCOC(=O)COc1cc(Cl)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate?
The InChIKey is VVXXTOASQWPXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O6S/c1-2-33-22(29)13-34-20-12-17(25)16(11-19(20)28(31)32)23(30)26-15-7-5-6-14(10-15)24-27-18-8-3-4-9-21(18)35-24/h3-12H,2,13H2,1H3,(H,26,30).
What are the key properties of ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate?
ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate has a molecular weight of 511.94 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate is sourced from PubChem (CID 71606409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).