N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide

C14H17N5O3S — CID 88931966

IUPACN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide
SMILESCCC(=O)NCCN(C)c1nccc(/C=C2\SC(=O)NC2=O)n1
InChIInChI=1S/C14H17N5O3S/c1-3-11(20)15-6-7-19(2)13-16-5-4-9(17-13)8-10-12(21)18-14(22)23-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,20)(H,18,21,22)/b10-8-
InChIKeyLOKVLWKTSFLHLX-NTMALXAHSA-N
MW335.39 g/mol
LogP0.76
Rot. Bonds6

About N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide

N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide (PubChem CID 88931966) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide
PubChem CID88931966
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide
SMILESCCC(=O)NCCN(C)c1nccc(/C=C2\SC(=O)NC2=O)n1
InChIInChI=1S/C14H17N5O3S/c1-3-11(20)15-6-7-19(2)13-16-5-4-9(17-13)8-10-12(21)18-14(22)23-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,20)(H,18,21,22)/b10-8-
InChIKeyLOKVLWKTSFLHLX-NTMALXAHSA-N
XLogP0.76
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.76
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-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide?
The IUPAC name of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide (CID 88931966) is N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide?
The canonical SMILES for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide is CCC(=O)NCCN(C)c1nccc(/C=C2\SC(=O)NC2=O)n1.
What is the InChIKey of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide?
The InChIKey is LOKVLWKTSFLHLX-NTMALXAHSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-3-11(20)15-6-7-19(2)13-16-5-4-9(17-13)8-10-12(21)18-14(22)23-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,20)(H,18,21,22)/b10-8-.
What are the key properties of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide?
N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide has a molecular weight of 335.39 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide is sourced from PubChem (CID 88931966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).