1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea

C20H19N3O4S — CID 10408500

IUPAC1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
SMILESCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-23(19(25)21-15-5-3-2-4-6-15)11-12-27-16-9-7-14(8-10-16)13-17-18(24)22-20(26)28-17/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,24,26)/b17-13-
InChIKeyNCJMXUCDIHKQMW-LGMDPLHJSA-N
MW397.46 g/mol
LogP3.55
Rot. Bonds6

About 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea

1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea (PubChem CID 10408500) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
PubChem CID10408500
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
SMILESCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-23(19(25)21-15-5-3-2-4-6-15)11-12-27-16-9-7-14(8-10-16)13-17-18(24)22-20(26)28-17/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,24,26)/b17-13-
InChIKeyNCJMXUCDIHKQMW-LGMDPLHJSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
2-[4-[[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]phenoxy]acetic acid
CID 91755034
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74068224
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
1-methyl-1-(2-phenoxyethyl)-3-(4-propylphenyl)urea
CID 112825014
N-(2-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808430
(5Z)-5-[[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10022234
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
N-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]acetamide
CID 72616880

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea (CID 10408500) is 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea is CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea?
The InChIKey is NCJMXUCDIHKQMW-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-23(19(25)21-15-5-3-2-4-6-15)11-12-27-16-9-7-14(8-10-16)13-17-18(24)22-20(26)28-17/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,24,26)/b17-13-.
What are the key properties of 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea?
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea has a molecular weight of 397.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 10408500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).