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

C16H11NO3S3 — CID 6539635

IUPAC2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S
InChIInChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
InChIKeyJECOJOAJWLQFMW-JYRVWZFOSA-N
MW361.47 g/mol
LogP3.70
Rot. Bonds4

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

2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539635) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539635
Molecular FormulaC16H11NO3S3
Molecular Weight361.47 g/mol
Exact Mass360.99
IUPAC Name2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S
InChIInChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
InChIKeyJECOJOAJWLQFMW-JYRVWZFOSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6539635) is 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JECOJOAJWLQFMW-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 361.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).