[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid

C13H13N5O4S — CID 123650102

IUPAC[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1
InChIInChI=1S/C13H13N5O4S/c19-10-9(23-13(22)17-10)5-7-1-3-14-11(15-7)18-4-2-8(6-18)16-12(20)21/h1,3,5,8,16H,2,4,6H2,(H,20,21)(H,17,19,22)
InChIKeyKEVFXDZULQMGHH-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.65
Rot. Bonds3

About [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid

[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 123650102) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID123650102
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1
InChIInChI=1S/C13H13N5O4S/c19-10-9(23-13(22)17-10)5-7-1-3-14-11(15-7)18-4-2-8(6-18)16-12(20)21/h1,3,5,8,16H,2,4,6H2,(H,20,21)(H,17,19,22)
InChIKeyKEVFXDZULQMGHH-UHFFFAOYSA-N
XLogP0.65
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
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 [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid (CID 123650102) is [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1.
What is the InChIKey of [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is KEVFXDZULQMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c19-10-9(23-13(22)17-10)5-7-1-3-14-11(15-7)18-4-2-8(6-18)16-12(20)21/h1,3,5,8,16H,2,4,6H2,(H,20,21)(H,17,19,22).
What are the key properties of [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 335.35 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 123650102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).