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

C14H9NO3S4 — CID 6539648

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-
InChIKeyPZQSQUMQKAMMNA-WDZFZDKYSA-N
MW367.50 g/mol
LogP3.76
Rot. Bonds4

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539648) has the molecular formula C14H9NO3S4 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539648
Molecular FormulaC14H9NO3S4
Molecular Weight367.50 g/mol
Exact Mass366.95
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-
InChIKeyPZQSQUMQKAMMNA-WDZFZDKYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

CID 1201190
CID 1201190
CID 6539635
CID 6539635
CID 6539637
CID 6539637
CID 1541796
CID 1541796
CID 76335424
CID 76335424
CID 508104
CID 508104
CID 1201189
CID 1201189
CID 6517857
CID 6517857
CID 1560577
CID 1560577
CID 3422554
CID 3422554
CID 1350176
CID 1350176
CID 1350178
CID 1350178

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 6539648) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PZQSQUMQKAMMNA-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 367.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).