(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C15H9ClN2O5S — CID 5210000

IUPAC(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2cccc(Cl)c21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9ClN2O5S/c16-11-2-1-3-12-14(11)17(15(20)24-12)8-13(19)23-10-6-4-9(5-7-10)18(21)22/h1-7H,8H2
InChIKeyVKBANZXVGYIQGI-UHFFFAOYSA-N
MW364.77 g/mol
LogP3.23
Rot. Bonds4

About (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 5210000) has the molecular formula C15H9ClN2O5S and a molecular weight of 364.77 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID5210000
Molecular FormulaC15H9ClN2O5S
Molecular Weight364.77 g/mol
Exact Mass363.99
IUPAC Name(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2cccc(Cl)c21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9ClN2O5S/c16-11-2-1-3-12-14(11)17(15(20)24-12)8-13(19)23-10-6-4-9(5-7-10)18(21)22/h1-7H,8H2
InChIKeyVKBANZXVGYIQGI-UHFFFAOYSA-N
XLogP3.23
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 53.23
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 44721414
(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 985793
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
CID 167602014
(4-nitrophenyl) 2-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)acetate
CID 141170730
CID 174317395
CID 174317395
ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204282
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) pent-4-ynoate
CID 59471197
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
(4-nitrophenyl) 2-cyanoacetate
CID 12861984

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 5210000) is (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is O=C(Cn1c(=O)sc2cccc(Cl)c21)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is VKBANZXVGYIQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O5S/c16-11-2-1-3-12-14(11)17(15(20)24-12)8-13(19)23-10-6-4-9(5-7-10)18(21)22/h1-7H,8H2.
What are the key properties of (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 364.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 5210000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).