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

C19H16ClNO3S — CID 17392649

IUPAC1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=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
InChIKeyPCEKAFQAZNBNAK-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.57
Rot. Bonds3

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

1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17392649) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17392649
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=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
InChIKeyPCEKAFQAZNBNAK-UHFFFAOYSA-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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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41409669
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17468422
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45353063
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17480517
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42883759
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 18208421
N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 56684905
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52539866
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 26007804

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17392649) is 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CC(OC(=O)C12CCC(=O)N1c1ccccc1S2)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is PCEKAFQAZNBNAK-UHFFFAOYSA-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.
What are the key properties of 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
1-(2-chlorophenyl)ethyl 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 1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).