ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C29H30N4O4S — CID 84582931

IUPACethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1CC(=O)N(CC)CC
InChIInChI=1S/C29H30N4O4S/c1-4-31(5-2)25(34)20-32-26(18-27(35)37-6-3)38-24(29(32)36)17-22-19-33(23-15-11-8-12-16-23)30-28(22)21-13-9-7-10-14-21/h7-19H,4-6,20H2,1-3H3/b24-17-,26-18+
InChIKeyNCDMJFFVZCTJCT-ZRVTXNOHSA-N
MW530.65 g/mol
LogP2.80
Rot. Bonds9

About ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 84582931) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID84582931
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Nameethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1CC(=O)N(CC)CC
InChIInChI=1S/C29H30N4O4S/c1-4-31(5-2)25(34)20-32-26(18-27(35)37-6-3)38-24(29(32)36)17-22-19-33(23-15-11-8-12-16-23)30-28(22)21-13-9-7-10-14-21/h7-19H,4-6,20H2,1-3H3/b24-17-,26-18+
InChIKeyNCDMJFFVZCTJCT-ZRVTXNOHSA-N
XLogP2.80
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[2-(diethylamino)-2-oxoethyl]-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 76855099
ethyl (2Z)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 2530329
6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4504013
ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114677
ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7995100
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5146943
5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455
ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98535044
methyl 4-[[3-(2-anilino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3610770
ethyl (2Z)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069172
2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5235248
2-(4-chlorophenyl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4610929

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 84582931) is ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1CC(=O)N(CC)CC.
What is the InChIKey of ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is NCDMJFFVZCTJCT-ZRVTXNOHSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-4-31(5-2)25(34)20-32-26(18-27(35)37-6-3)38-24(29(32)36)17-22-19-33(23-15-11-8-12-16-23)30-28(22)21-13-9-7-10-14-21/h7-19H,4-6,20H2,1-3H3/b24-17-,26-18+.
What are the key properties of ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 530.65 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 84582931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).