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

C19H16ClNO3S — CID 41409669

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESC[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1Cl
InChIInChI=1S/C19H16ClNO3S/c1-12(13-6-2-3-7-14(13)20)24-18(23)19-11-10-17(22)21(19)15-8-4-5-9-16(15)25-19/h2-9,12H,10-11H2,1H3/t12-,19+/m0/s1
InChIKeyPCEKAFQAZNBNAK-HXPMCKFVSA-N
MW373.86 g/mol
LogP4.57
Rot. Bonds3

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

[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 41409669) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID41409669
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESC[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1Cl
InChIInChI=1S/C19H16ClNO3S/c1-12(13-6-2-3-7-14(13)20)24-18(23)19-11-10-17(22)21(19)15-8-4-5-9-16(15)25-19/h2-9,12H,10-11H2,1H3/t12-,19+/m0/s1
InChIKeyPCEKAFQAZNBNAK-HXPMCKFVSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 41409669) is [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is PCEKAFQAZNBNAK-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-12(13-6-2-3-7-14(13)20)24-18(23)19-11-10-17(22)21(19)15-8-4-5-9-16(15)25-19/h2-9,12H,10-11H2,1H3/t12-,19+/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 41409669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).