(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one

C22H28N2O3S2 — CID 2495187

IUPAC(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)Cn2c(=O)/c(=C\c3ccsc3)s/c2=C\C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H28N2O3S2/c1-15-5-8-23(9-6-15)19(26)13-24-20(12-18(25)22(2,3)4)29-17(21(24)27)11-16-7-10-28-14-16/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3/b17-11+,20-12-
InChIKeyBBBLBGDZHKVRCH-BAWQUDLHSA-N
MW432.61 g/mol
LogP2.45
Rot. Bonds4

About (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one

(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 2495187) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID2495187
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)Cn2c(=O)/c(=C\c3ccsc3)s/c2=C\C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H28N2O3S2/c1-15-5-8-23(9-6-15)19(26)13-24-20(12-18(25)22(2,3)4)29-17(21(24)27)11-16-7-10-28-14-16/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3/b17-11+,20-12-
InChIKeyBBBLBGDZHKVRCH-BAWQUDLHSA-N
XLogP2.45
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 2495187) is (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is CC1CCN(C(=O)Cn2c(=O)/c(=C\c3ccsc3)s/c2=C\C(=O)C(C)(C)C)CC1.
What is the InChIKey of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is BBBLBGDZHKVRCH-BAWQUDLHSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-15-5-8-23(9-6-15)19(26)13-24-20(12-18(25)22(2,3)4)29-17(21(24)27)11-16-7-10-28-14-16/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3/b17-11+,20-12-.
What are the key properties of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 432.61 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2495187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).