(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C18H14ClNO3S — CID 17480517

IUPAC(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCc3cccc(Cl)c3)Sc3ccccc3N12
InChIInChI=1S/C18H14ClNO3S/c19-13-5-3-4-12(10-13)11-23-17(22)18-9-8-16(21)20(18)14-6-1-2-7-15(14)24-18/h1-7,10H,8-9,11H2
InChIKeyMZPGPDXJJAJLEG-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.01
Rot. Bonds3

About (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17480517) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17480517
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)OCc3cccc(Cl)c3)Sc3ccccc3N12
InChIInChI=1S/C18H14ClNO3S/c19-13-5-3-4-12(10-13)11-23-17(22)18-9-8-16(21)20(18)14-6-1-2-7-15(14)24-18/h1-7,10H,8-9,11H2
InChIKeyMZPGPDXJJAJLEG-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17480517) is (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C1CCC2(C(=O)OCc3cccc(Cl)c3)Sc3ccccc3N12.
What is the InChIKey of (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is MZPGPDXJJAJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-13-5-3-4-12(10-13)11-23-17(22)18-9-8-16(21)20(18)14-6-1-2-7-15(14)24-18/h1-7,10H,8-9,11H2.
What are the key properties of (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17480517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).