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Tazarotene

C21H21NO2S — CID 5381

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIInChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChIKeyOGQICQVSFDPSEI-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.43
Rot. Bonds2

About Tazarotene

Tazarotene (PubChem CID 5381) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameTazarotene
PubChem CID5381
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIInChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChIKeyOGQICQVSFDPSEI-UHFFFAOYSA-N
XLogP4.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(4-fluorophenyl)sulfanyl]-6-methyl-3-quinolinecarboxylate
CID 1479948
Ethyl 4-{[2-(methoxycarbonyl)phenyl]sulfanyl}-6-methyl-3-quinolinecarboxylate
CID 1479949
Ethyl 6-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-3-pyridinecarboxylate
CID 6439769
Ethyl 6-methyl-4-(phenylsulfanyl)-3-quinolinecarboxylate
CID 1479947
Ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate
CID 57386083
Methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate
CID 166442900
Ethyl 4-[cyano(dimethyl)-$l^{4}-sulfanyl]-6-methyl-quinoline-3-carboxylate
CID 71594267
Ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 73440825
Tazarotene Sulfoxide
CID 11682139
Ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 91069523
Ethyl 4-[(2,4-dimethylphenyl)sulfanyl]-8-(trifluoromethyl)-3-quinolinecarboxylate
CID 2765896

Frequently Asked Questions

What is the IUPAC name of Tazarotene?
The IUPAC name of Tazarotene (CID 5381) is ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for Tazarotene?
The canonical SMILES for Tazarotene is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.
What is the InChIKey of Tazarotene?
The InChIKey is OGQICQVSFDPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of Tazarotene?
Tazarotene has a molecular weight of 351.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tazarotene is sourced from PubChem (CID 5381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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