5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10ClNO3S2 — CID 1350731

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C17H10ClNO3S2/c18-11-2-1-3-12(8-11)19-16(20)15(24-17(19)23)7-10-4-5-13-14(6-10)22-9-21-13/h1-8H,9H2
InChIKeyDILBBKFTZHHJQS-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.47
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1350731) has the molecular formula C17H10ClNO3S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1350731
Molecular FormulaC17H10ClNO3S2
Molecular Weight375.86 g/mol
Exact Mass374.98
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C17H10ClNO3S2/c18-11-2-1-3-12(8-11)19-16(20)15(24-17(19)23)7-10-4-5-13-14(6-10)22-9-21-13/h1-8H,9H2
InChIKeyDILBBKFTZHHJQS-UHFFFAOYSA-N
XLogP4.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
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

5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353957
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838995
(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126205200
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355084
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206773
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287122
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1350731) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc3c(c2)OCO3)SC(=S)N1c1cccc(Cl)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DILBBKFTZHHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO3S2/c18-11-2-1-3-12(8-11)19-16(20)15(24-17(19)23)7-10-4-5-13-14(6-10)22-9-21-13/h1-8H,9H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.86 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1350731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).