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

C16H10ClNO4S — CID 44721414

IUPAC(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=Cc1ccccc1OC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C16H10ClNO4S/c17-11-5-3-7-13-15(11)18(16(21)23-13)8-14(20)22-12-6-2-1-4-10(12)9-19/h1-7,9H,8H2
InChIKeyFQMOBMYNOIKZCJ-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.13
Rot. Bonds4

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

(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 44721414) has the molecular formula C16H10ClNO4S and a molecular weight of 347.78 g/mol. Its IUPAC name is (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID44721414
Molecular FormulaC16H10ClNO4S
Molecular Weight347.78 g/mol
Exact Mass347.00
IUPAC Name(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=Cc1ccccc1OC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C16H10ClNO4S/c17-11-5-3-7-13-15(11)18(16(21)23-13)8-14(20)22-12-6-2-1-4-10(12)9-19/h1-7,9H,8H2
InChIKeyFQMOBMYNOIKZCJ-UHFFFAOYSA-N
XLogP3.13
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5210000
(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 985793
(2-formylphenyl) but-3-enoate
CID 24823455
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
CID 167602014
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346
(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
CID 57256140
(2-formylphenyl) hept-6-enoate
CID 87432029
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 10665227
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 44721414) is (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is O=Cc1ccccc1OC(=O)Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is FQMOBMYNOIKZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4S/c17-11-5-3-7-13-15(11)18(16(21)23-13)8-14(20)22-12-6-2-1-4-10(12)9-19/h1-7,9H,8H2.
What are the key properties of (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 347.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 44721414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).