3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one

C26H21Cl2N3O3S2 — CID 10007919

IUPAC3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc2c(c1)N(C(=O)CNN1C(=O)C(C)SC1c1ccc(Cl)cc1Cl)c1ccccc1S2
InChIInChI=1S/C26H21Cl2N3O3S2/c1-14(32)16-7-10-23-21(11-16)30(20-5-3-4-6-22(20)36-23)24(33)13-29-31-25(34)15(2)35-26(31)18-9-8-17(27)12-19(18)28/h3-12,15,26,29H,13H2,1-2H3
InChIKeyLQFIEOMNWDPIKN-UHFFFAOYSA-N
MW558.51 g/mol
LogP6.49
Rot. Bonds5

About 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one

3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 10007919) has the molecular formula C26H21Cl2N3O3S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID10007919
Molecular FormulaC26H21Cl2N3O3S2
Molecular Weight558.51 g/mol
Exact Mass557.04
IUPAC Name3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc2c(c1)N(C(=O)CNN1C(=O)C(C)SC1c1ccc(Cl)cc1Cl)c1ccccc1S2
InChIInChI=1S/C26H21Cl2N3O3S2/c1-14(32)16-7-10-23-21(11-16)30(20-5-3-4-6-22(20)36-23)24(33)13-29-31-25(34)15(2)35-26(31)18-9-8-17(27)12-19(18)28/h3-12,15,26,29H,13H2,1-2H3
InChIKeyLQFIEOMNWDPIKN-UHFFFAOYSA-N
XLogP6.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one (CID 10007919) is 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one is CC(=O)c1ccc2c(c1)N(C(=O)CNN1C(=O)C(C)SC1c1ccc(Cl)cc1Cl)c1ccccc1S2.
What is the InChIKey of 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is LQFIEOMNWDPIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S2/c1-14(32)16-7-10-23-21(11-16)30(20-5-3-4-6-22(20)36-23)24(33)13-29-31-25(34)15(2)35-26(31)18-9-8-17(27)12-19(18)28/h3-12,15,26,29H,13H2,1-2H3.
What are the key properties of 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one?
3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 558.51 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10007919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).