[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone

C18H17NO3S — CID 22104466

IUPAC[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CSCC1CO
InChIInChI=1S/C18H17NO3S/c20-10-14-11-23-12-19(14)18(22)16-9-5-4-8-15(16)17(21)13-6-2-1-3-7-13/h1-9,14,20H,10-12H2
InChIKeyPLDBVVMZLABRIN-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.42
Rot. Bonds4

About [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone

[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone (PubChem CID 22104466) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone
PubChem CID22104466
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CSCC1CO
InChIInChI=1S/C18H17NO3S/c20-10-14-11-23-12-19(14)18(22)16-9-5-4-8-15(16)17(21)13-6-2-1-3-7-13/h1-9,14,20H,10-12H2
InChIKeyPLDBVVMZLABRIN-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone (CID 22104466) is [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1C(=O)N1CSCC1CO.
What is the InChIKey of [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone?
The InChIKey is PLDBVVMZLABRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-10-14-11-23-12-19(14)18(22)16-9-5-4-8-15(16)17(21)13-6-2-1-3-7-13/h1-9,14,20H,10-12H2.
What are the key properties of [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone?
[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone has a molecular weight of 327.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 22104466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).