2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate

C16H10NO3S3- — CID 7172431

IUPAC2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
SMILESO=C([O-])Cc1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIInChI=1S/C16H11NO3S3/c18-14(19)8-10-3-5-11(6-4-10)17-15(20)13(23-16(17)21)9-12-2-1-7-22-12/h1-7,9H,8H2,(H,18,19)/p-1/b13-9+
InChIKeyYFWSCMUZSHKEPU-UKTHLTGXSA-M
MW360.46 g/mol
LogP2.45
Rot. Bonds4

About 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate

2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate (PubChem CID 7172431) has the molecular formula C16H10NO3S3- and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
PubChem CID7172431
Molecular FormulaC16H10NO3S3-
Molecular Weight360.46 g/mol
Exact Mass359.98
IUPAC Name2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
SMILESO=C([O-])Cc1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIInChI=1S/C16H11NO3S3/c18-14(19)8-10-3-5-11(6-4-10)17-15(20)13(23-16(17)21)9-12-2-1-7-22-12/h1-7,9H,8H2,(H,18,19)/p-1/b13-9+
InChIKeyYFWSCMUZSHKEPU-UKTHLTGXSA-M
XLogP2.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
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

4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid
CID 1206076
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1241466
4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312394
methyl 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoate
CID 19170019
2-[4-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172420
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6136578
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839166
2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
(5E)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 126349339
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate?
The IUPAC name of 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate (CID 7172431) is 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate.
What is the SMILES notation for 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate?
The canonical SMILES for 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate is O=C([O-])Cc1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1.
What is the InChIKey of 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate?
The InChIKey is YFWSCMUZSHKEPU-UKTHLTGXSA-M. The full InChI is InChI=1S/C16H11NO3S3/c18-14(19)8-10-3-5-11(6-4-10)17-15(20)13(23-16(17)21)9-12-2-1-7-22-12/h1-7,9H,8H2,(H,18,19)/p-1/b13-9+.
What are the key properties of 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate?
2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate has a molecular weight of 360.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate is sourced from PubChem (CID 7172431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).