(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H18N5O2S+ — CID 163804377

IUPAC(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCc1c[nH]c2ccccc12)c1nc(/C=C2\SC(=O)NC2=O)cc[nH+]1
InChIInChI=1S/C19H17N5O2S/c1-24(9-7-12-11-21-15-5-3-2-4-14(12)15)18-20-8-6-13(22-18)10-16-17(25)23-19(26)27-16/h2-6,8,10-11,21H,7,9H2,1H3,(H,23,25,26)/p+1/b16-10-
InChIKeyNHSVSXVXVSLAJH-YBEGLDIGSA-O
MW380.45 g/mol
LogP2.38
Rot. Bonds5

About (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 163804377) has the molecular formula C19H18N5O2S+ and a molecular weight of 380.45 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID163804377
Molecular FormulaC19H18N5O2S+
Molecular Weight380.45 g/mol
Exact Mass380.12
IUPAC Name(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCc1c[nH]c2ccccc12)c1nc(/C=C2\SC(=O)NC2=O)cc[nH+]1
InChIInChI=1S/C19H17N5O2S/c1-24(9-7-12-11-21-15-5-3-2-4-14(12)15)18-20-8-6-13(22-18)10-16-17(25)23-19(26)27-16/h2-6,8,10-11,21H,7,9H2,1H3,(H,23,25,26)/p+1/b16-10-
InChIKeyNHSVSXVXVSLAJH-YBEGLDIGSA-O
XLogP2.38
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 163804377) is (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCc1c[nH]c2ccccc12)c1nc(/C=C2\SC(=O)NC2=O)cc[nH+]1.
What is the InChIKey of (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NHSVSXVXVSLAJH-YBEGLDIGSA-O. The full InChI is InChI=1S/C19H17N5O2S/c1-24(9-7-12-11-21-15-5-3-2-4-14(12)15)18-20-8-6-13(22-18)10-16-17(25)23-19(26)27-16/h2-6,8,10-11,21H,7,9H2,1H3,(H,23,25,26)/p+1/b16-10-.
What are the key properties of (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 380.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-(1H-indol-3-yl)ethyl-methylamino]pyrimidin-1-ium-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163804377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).