N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide

C16H13N3O3S2 — CID 2079821

IUPACN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccs1
InChIInChI=1S/C16H13N3O3S2/c20-14(12-4-2-8-23-12)18-6-7-19-15(21)13(24-16(19)22)9-11-3-1-5-17-10-11/h1-5,8-10H,6-7H2,(H,18,20)/b13-9+
InChIKeyFJHXNHGSFHKANR-UKTHLTGXSA-N
MW359.43 g/mol
LogP2.61
Rot. Bonds5

About N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2079821) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2079821
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccs1
InChIInChI=1S/C16H13N3O3S2/c20-14(12-4-2-8-23-12)18-6-7-19-15(21)13(24-16(19)22)9-11-3-1-5-17-10-11/h1-5,8-10H,6-7H2,(H,18,20)/b13-9+
InChIKeyFJHXNHGSFHKANR-UKTHLTGXSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide (CID 2079821) is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccs1.
What is the InChIKey of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is FJHXNHGSFHKANR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c20-14(12-4-2-8-23-12)18-6-7-19-15(21)13(24-16(19)22)9-11-3-1-5-17-10-11/h1-5,8-10H,6-7H2,(H,18,20)/b13-9+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2079821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).