ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate

C22H20N2O3S — CID 10786700

IUPACethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](c2ccc(OC)cc2)N2C(=C1C#N)Sc1ccccc12
InChIInChI=1S/C22H20N2O3S/c1-3-27-22(25)16-12-19(14-8-10-15(26-2)11-9-14)24-18-6-4-5-7-20(18)28-21(24)17(16)13-23/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m1/s1
InChIKeyGVRBXUBHNZTMGD-VQIMIIECSA-N
MW392.48 g/mol
LogP4.67
Rot. Bonds4

About ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 10786700) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID10786700
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Nameethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](c2ccc(OC)cc2)N2C(=C1C#N)Sc1ccccc12
InChIInChI=1S/C22H20N2O3S/c1-3-27-22(25)16-12-19(14-8-10-15(26-2)11-9-14)24-18-6-4-5-7-20(18)28-21(24)17(16)13-23/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m1/s1
InChIKeyGVRBXUBHNZTMGD-VQIMIIECSA-N
XLogP4.67
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate with MolForge

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Related Compounds

ethyl 9-amino-6-cyano-7-(4-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273371
(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
CID 136815858
ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273373
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 91358759
ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581401
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 10786700) is ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)[C@@H]1C[C@H](c2ccc(OC)cc2)N2C(=C1C#N)Sc1ccccc12.
What is the InChIKey of ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is GVRBXUBHNZTMGD-VQIMIIECSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-27-22(25)16-12-19(14-8-10-15(26-2)11-9-14)24-18-6-4-5-7-20(18)28-21(24)17(16)13-23/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 10786700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).