1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C19H15Cl2N3O4S2 — CID 126373547

IUPAC1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1
InChIInChI=1S/C19H15Cl2N3O4S2/c1-27-12-5-10(6-13(9-12)28-2)7-16-17(25)24(19(29)30-16)23-18(26)22-11-3-4-14(20)15(21)8-11/h3-9H,1-2H3,(H2,22,23,26)/b16-7+
InChIKeyRYMOAWXANGOCGX-FRKPEAEDSA-N
MW484.39 g/mol
LogP4.95
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126373547) has the molecular formula C19H15Cl2N3O4S2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
PubChem CID126373547
Molecular FormulaC19H15Cl2N3O4S2
Molecular Weight484.39 g/mol
Exact Mass482.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1
InChIInChI=1S/C19H15Cl2N3O4S2/c1-27-12-5-10(6-13(9-12)28-2)7-16-17(25)24(19(29)30-16)23-18(26)22-11-3-4-14(20)15(21)8-11/h3-9H,1-2H3,(H2,22,23,26)/b16-7+
InChIKeyRYMOAWXANGOCGX-FRKPEAEDSA-N
XLogP4.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 18772827
1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
CID 126372311
1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126376156
1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126374258
1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126378259
1-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
CID 126373054
methyl 2-[2-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126372688
1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126373706
methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 18772861
2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126373571
1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126373350
1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
CID 126373301

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126373547) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is COc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The InChIKey is RYMOAWXANGOCGX-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S2/c1-27-12-5-10(6-13(9-12)28-2)7-16-17(25)24(19(29)30-16)23-18(26)22-11-3-4-14(20)15(21)8-11/h3-9H,1-2H3,(H2,22,23,26)/b16-7+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 484.39 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126373547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).