7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide

C20H21N3O4S — CID 171478391

IUPAC7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCN1C(=O)S/C(=C\c2cnc3ccccc3c2)C1=O)NO
InChIInChI=1S/C20H21N3O4S/c24-18(22-27)9-3-1-2-6-10-23-19(25)17(28-20(23)26)12-14-11-15-7-4-5-8-16(15)21-13-14/h4-5,7-8,11-13,27H,1-3,6,9-10H2,(H,22,24)/b17-12-
InChIKeyMRQDSLVMCOAATJ-ATVHPVEESA-N
MW399.47 g/mol
LogP3.73
Rot. Bonds8

About 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide

7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide (PubChem CID 171478391) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide
PubChem CID171478391
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCN1C(=O)S/C(=C\c2cnc3ccccc3c2)C1=O)NO
InChIInChI=1S/C20H21N3O4S/c24-18(22-27)9-3-1-2-6-10-23-19(25)17(28-20(23)26)12-14-11-15-7-4-5-8-16(15)21-13-14/h4-5,7-8,11-13,27H,1-3,6,9-10H2,(H,22,24)/b17-12-
InChIKeyMRQDSLVMCOAATJ-ATVHPVEESA-N
XLogP3.73
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide (CID 171478391) is 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide is O=C(CCCCCCN1C(=O)S/C(=C\c2cnc3ccccc3c2)C1=O)NO.
What is the InChIKey of 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide?
The InChIKey is MRQDSLVMCOAATJ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18(22-27)9-3-1-2-6-10-23-19(25)17(28-20(23)26)12-14-11-15-7-4-5-8-16(15)21-13-14/h4-5,7-8,11-13,27H,1-3,6,9-10H2,(H,22,24)/b17-12-.
What are the key properties of 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide?
7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide has a molecular weight of 399.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5Z)-2,4-dioxo-5-(quinolin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 171478391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).