4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile

C15H14N2O2S — CID 104772088

IUPAC4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESCc1csc(C(O)C2(C#N)CCOc3ccccc32)n1
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-14(17-10)13(18)15(9-16)6-7-19-12-5-3-2-4-11(12)15/h2-5,8,13,18H,6-7H2,1H3
InChIKeyCSRHKYGRQFPTSS-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.73
Rot. Bonds2

About 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile

4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104772088) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID104772088
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESCc1csc(C(O)C2(C#N)CCOc3ccccc32)n1
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-14(17-10)13(18)15(9-16)6-7-19-12-5-3-2-4-11(12)15/h2-5,8,13,18H,6-7H2,1H3
InChIKeyCSRHKYGRQFPTSS-UHFFFAOYSA-N
XLogP2.73
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 99697878
(1S)-1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-fluorophenyl]ethanol
CID 55189018
1-[2-[(2-Ethyl-1,3-thiazol-4-yl)methoxy]-4-fluorophenyl]ethanol
CID 63068204
1-[4-Fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 63068712
(1R)-1-[4-fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 63366206
2-[[2-(1-Ethoxyethyl)-1,3-thiazol-4-yl]methoxy]-6-fluorobenzonitrile
CID 71909764
(1S)-1-[4-fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 78932219
(1R)-1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932547
(1R)-1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-fluorophenyl]ethanol
CID 80058225
1-[5-Fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 80058358
1-[2-[(2-Ethyl-1,3-thiazol-4-yl)methoxy]-5-fluorophenyl]ethanol
CID 80058366
(1R)-1-[5-fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 80058458

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile (CID 104772088) is 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile is Cc1csc(C(O)C2(C#N)CCOc3ccccc32)n1.
What is the InChIKey of 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is CSRHKYGRQFPTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-8-20-14(17-10)13(18)15(9-16)6-7-19-12-5-3-2-4-11(12)15/h2-5,8,13,18H,6-7H2,1H3.
What are the key properties of 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104772088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).