1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea

C19H25N3O4S2 — CID 8742708

IUPAC1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea
SMILESCCCNC(=S)NCCN1C(=O)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O
InChIInChI=1S/C19H25N3O4S2/c1-4-8-20-18(27)21-9-10-22-17(23)16(28-19(22)24)12-13-6-7-14(26-5-2)15(11-13)25-3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,27)/b16-12-
InChIKeyZUVKNOYKYJAJQE-VBKFSLOCSA-N
MW423.56 g/mol
LogP3.00
Rot. Bonds9

About 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea

1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea (PubChem CID 8742708) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea
PubChem CID8742708
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea
SMILESCCCNC(=S)NCCN1C(=O)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O
InChIInChI=1S/C19H25N3O4S2/c1-4-8-20-18(27)21-9-10-22-17(23)16(28-19(22)24)12-13-6-7-14(26-5-2)15(11-13)25-3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,27)/b16-12-
InChIKeyZUVKNOYKYJAJQE-VBKFSLOCSA-N
XLogP3.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8918637
(E)-N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylprop-2-enamide
CID 6045687
2-cyclopentyl-N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 6214440
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide
CID 16550495
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2023045
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea?
The IUPAC name of 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea (CID 8742708) is 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea?
The canonical SMILES for 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea is CCCNC(=S)NCCN1C(=O)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O.
What is the InChIKey of 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea?
The InChIKey is ZUVKNOYKYJAJQE-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-4-8-20-18(27)21-9-10-22-17(23)16(28-19(22)24)12-13-6-7-14(26-5-2)15(11-13)25-3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,27)/b16-12-.
What are the key properties of 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea?
1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea has a molecular weight of 423.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-propylthiourea is sourced from PubChem (CID 8742708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).