2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H10ClNO3S3 — CID 78416911

IUPAC2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)SC1=S
InChIInChI=1S/C16H10ClNO3S3/c17-10-3-1-9(2-4-10)12-6-5-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)
InChIKeyOVYXWODXMYIPOL-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.35
Rot. Bonds4

About 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 78416911) has the molecular formula C16H10ClNO3S3 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID78416911
Molecular FormulaC16H10ClNO3S3
Molecular Weight395.91 g/mol
Exact Mass394.95
IUPAC Name2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)SC1=S
InChIInChI=1S/C16H10ClNO3S3/c17-10-3-1-9(2-4-10)12-6-5-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)
InChIKeyOVYXWODXMYIPOL-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.35
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

2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72556011
2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88946266
2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88946295
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9252281
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 149219186
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102144276
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629077
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 78416911) is 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)SC1=S.
What is the InChIKey of 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OVYXWODXMYIPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3S3/c17-10-3-1-9(2-4-10)12-6-5-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 395.91 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 78416911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).