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

C18H13Cl2N3O3S2 — CID 18772827

IUPAC1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESCOc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13Cl2N3O3S2/c1-26-12-5-2-10(3-6-12)8-15-16(24)23(18(27)28-15)22-17(25)21-11-4-7-13(19)14(20)9-11/h2-9H,1H3,(H2,21,22,25)/b15-8+
InChIKeySXULAVWNXBRXAO-OVCLIPMQSA-N
MW454.36 g/mol
LogP4.94
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 18772827) has the molecular formula C18H13Cl2N3O3S2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
PubChem CID18772827
Molecular FormulaC18H13Cl2N3O3S2
Molecular Weight454.36 g/mol
Exact Mass452.98
IUPAC Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESCOc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13Cl2N3O3S2/c1-26-12-5-2-10(3-6-12)8-15-16(24)23(18(27)28-15)22-17(25)21-11-4-7-13(19)14(20)9-11/h2-9H,1H3,(H2,21,22,25)/b15-8+
InChIKeySXULAVWNXBRXAO-OVCLIPMQSA-N
XLogP4.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126373547
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-[(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-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126373706
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
methyl 2-[4-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 18772861
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-[[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
1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126375836
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 18772827) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is COc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The InChIKey is SXULAVWNXBRXAO-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S2/c1-26-12-5-2-10(3-6-12)8-15-16(24)23(18(27)28-15)22-17(25)21-11-4-7-13(19)14(20)9-11/h2-9H,1H3,(H2,21,22,25)/b15-8+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 454.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 18772827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).