7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide

C18H20FN4O2S+ — CID 118796845

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide
SMILESCCN(Cc1cc(=O)n2c(n1)[S+]=C(C)C2C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9,16H,4,10H2,1-3H3/p+1
InChIKeyIJBOVNKPEGZJPA-UHFFFAOYSA-O
MW375.45 g/mol
LogP1.34
Rot. Bonds5

About 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide

7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 118796845) has the molecular formula C18H20FN4O2S+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide
PubChem CID118796845
Molecular FormulaC18H20FN4O2S+
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide
SMILESCCN(Cc1cc(=O)n2c(n1)[S+]=C(C)C2C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9,16H,4,10H2,1-3H3/p+1
InChIKeyIJBOVNKPEGZJPA-UHFFFAOYSA-O
XLogP1.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide (CID 118796845) is 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide is CCN(Cc1cc(=O)n2c(n1)[S+]=C(C)C2C(=O)NC)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide?
The InChIKey is IJBOVNKPEGZJPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9,16H,4,10H2,1-3H3/p+1.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide?
7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-N,2-dimethyl-5-oxo-3H-[1,3]thiazolo[3,2-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 118796845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).