4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one

C23H23NO4S — CID 71196833

IUPAC4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2nc(-c3ccc(CO)cc3)c(-c3ccc(CO)cc3)s2)CC1
InChIInChI=1S/C23H23NO4S/c25-13-15-1-5-17(6-2-15)20-21(18-7-3-16(14-26)4-8-18)29-22(24-20)23(28)11-9-19(27)10-12-23/h1-8,25-26,28H,9-14H2
InChIKeyMSBIPPQOELWXOM-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.79
Rot. Bonds5

About 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one

4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one (PubChem CID 71196833) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one
PubChem CID71196833
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2nc(-c3ccc(CO)cc3)c(-c3ccc(CO)cc3)s2)CC1
InChIInChI=1S/C23H23NO4S/c25-13-15-1-5-17(6-2-15)20-21(18-7-3-16(14-26)4-8-18)29-22(24-20)23(28)11-9-19(27)10-12-23/h1-8,25-26,28H,9-14H2
InChIKeyMSBIPPQOELWXOM-UHFFFAOYSA-N
XLogP3.79
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one (CID 71196833) is 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one is O=C1CCC(O)(c2nc(-c3ccc(CO)cc3)c(-c3ccc(CO)cc3)s2)CC1.
What is the InChIKey of 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one?
The InChIKey is MSBIPPQOELWXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-13-15-1-5-17(6-2-15)20-21(18-7-3-16(14-26)4-8-18)29-22(24-20)23(28)11-9-19(27)10-12-23/h1-8,25-26,28H,9-14H2.
What are the key properties of 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one?
4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 71196833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).