N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide

C13H8N4O4S — CID 123929624

IUPACN-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C1NC(=O)C(=Cc2ccnc(NC(=O)c3ccco3)n2)S1
InChIInChI=1S/C13H8N4O4S/c18-10(8-2-1-5-21-8)16-12-14-4-3-7(15-12)6-9-11(19)17-13(20)22-9/h1-6H,(H,17,19,20)(H,14,15,16,18)
InChIKeySYAKBGLEKZCGCZ-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.65
Rot. Bonds3

About N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide

N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide (PubChem CID 123929624) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
PubChem CID123929624
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC NameN-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C1NC(=O)C(=Cc2ccnc(NC(=O)c3ccco3)n2)S1
InChIInChI=1S/C13H8N4O4S/c18-10(8-2-1-5-21-8)16-12-14-4-3-7(15-12)6-9-11(19)17-13(20)22-9/h1-6H,(H,17,19,20)(H,14,15,16,18)
InChIKeySYAKBGLEKZCGCZ-UHFFFAOYSA-N
XLogP1.65
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide (CID 123929624) is N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide is O=C1NC(=O)C(=Cc2ccnc(NC(=O)c3ccco3)n2)S1.
What is the InChIKey of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide?
The InChIKey is SYAKBGLEKZCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-10(8-2-1-5-21-8)16-12-14-4-3-7(15-12)6-9-11(19)17-13(20)22-9/h1-6H,(H,17,19,20)(H,14,15,16,18).
What are the key properties of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide?
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide has a molecular weight of 316.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 123929624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).