N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C20H20N2O3S2 — CID 46688711

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1C
InChIInChI=1S/C20H20N2O3S2/c1-12-6-7-15(9-13(12)2)14(3)21-18(23)11-22-19(24)17(27-20(22)25)10-16-5-4-8-26-16/h4-10,14H,11H2,1-3H3,(H,21,23)/b17-10-
InChIKeyPHIHODPPPLARKH-YVLHZVERSA-N
MW400.53 g/mol
LogP4.28
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 46688711) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID46688711
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1C
InChIInChI=1S/C20H20N2O3S2/c1-12-6-7-15(9-13(12)2)14(3)21-18(23)11-22-19(24)17(27-20(22)25)10-16-5-4-8-26-16/h4-10,14H,11H2,1-3H3,(H,21,23)/b17-10-
InChIKeyPHIHODPPPLARKH-YVLHZVERSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 51177293
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 55359336
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 24619270
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 24619196
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24605906
(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 24591911
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-quinolin-5-ylacetamide
CID 24619298
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 43018863
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 46688711) is N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(C(C)NC(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is PHIHODPPPLARKH-YVLHZVERSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-12-6-7-15(9-13(12)2)14(3)21-18(23)11-22-19(24)17(27-20(22)25)10-16-5-4-8-26-16/h4-10,14H,11H2,1-3H3,(H,21,23)/b17-10-.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 46688711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).