5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid

C18H10N2O4S2 — CID 25211546

IUPAC5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid
SMILESO=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(C(=O)O)s4)c3c2)S1
InChIInChI=1S/C18H10N2O4S2/c21-16-15(26-18(24)20-16)8-9-1-2-12-11(7-9)10(5-6-19-12)13-3-4-14(25-13)17(22)23/h1-8H,(H,22,23)(H,20,21,24)/b15-8+
InChIKeyLBGINCIHYUMBHN-OVCLIPMQSA-N
MW382.42 g/mol
LogP3.99
Rot. Bonds3

About 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid

5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid (PubChem CID 25211546) has the molecular formula C18H10N2O4S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid
PubChem CID25211546
Molecular FormulaC18H10N2O4S2
Molecular Weight382.42 g/mol
Exact Mass382.01
IUPAC Name5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid
SMILESO=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(C(=O)O)s4)c3c2)S1
InChIInChI=1S/C18H10N2O4S2/c21-16-15(26-18(24)20-16)8-9-1-2-12-11(7-9)10(5-6-19-12)13-3-4-14(25-13)17(22)23/h1-8H,(H,22,23)(H,20,21,24)/b15-8+
InChIKeyLBGINCIHYUMBHN-OVCLIPMQSA-N
XLogP3.99
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid (CID 25211546) is 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid is O=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(C(=O)O)s4)c3c2)S1.
What is the InChIKey of 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is LBGINCIHYUMBHN-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H10N2O4S2/c21-16-15(26-18(24)20-16)8-9-1-2-12-11(7-9)10(5-6-19-12)13-3-4-14(25-13)17(22)23/h1-8H,(H,22,23)(H,20,21,24)/b15-8+.
What are the key properties of 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid?
5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25211546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).