3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15ClN2O2S2 — CID 5020112

IUPAC3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CNc3cc(Cl)ccc3C)C2=O)o1
InChIInChI=1S/C17H15ClN2O2S2/c1-10-3-5-12(18)7-14(10)19-9-20-16(21)15(24-17(20)23)8-13-6-4-11(2)22-13/h3-8,19H,9H2,1-2H3
InChIKeyZSCXLRRNLRJOLD-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.82
Rot. Bonds4

About 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5020112) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5020112
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Name3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CNc3cc(Cl)ccc3C)C2=O)o1
InChIInChI=1S/C17H15ClN2O2S2/c1-10-3-5-12(18)7-14(10)19-9-20-16(21)15(24-17(20)23)8-13-6-4-11(2)22-13/h3-8,19H,9H2,1-2H3
InChIKeyZSCXLRRNLRJOLD-UHFFFAOYSA-N
XLogP4.82
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.82
H-Bond Donors ≤ 51
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

3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217647
(5Z)-3-[(2-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249390
(5E)-3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46501720
3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5001785
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
(5Z)-3-(2,4-dichlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30206663
5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74373687
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205383
2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6136546

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5020112) is 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(CNc3cc(Cl)ccc3C)C2=O)o1.
What is the InChIKey of 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZSCXLRRNLRJOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-10-3-5-12(18)7-14(10)19-9-20-16(21)15(24-17(20)23)8-13-6-4-11(2)22-13/h3-8,19H,9H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 378.91 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5020112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).