5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C14H9F3N4S — CID 10805770

IUPAC5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cccc(C(F)(F)F)c2)nc2n1CCS2
InChIInChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-10(7-18)12(19)21-4-5-22-13(21)20-11/h1-3,6,19H,4-5H2/b19-12-
InChIKeyKGAABKLYDKESAO-UNOMPAQXSA-N
MW322.32 g/mol
LogP3.03
Rot. Bonds1

About 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 10805770) has the molecular formula C14H9F3N4S and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID10805770
Molecular FormulaC14H9F3N4S
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cccc(C(F)(F)F)c2)nc2n1CCS2
InChIInChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-10(7-18)12(19)21-4-5-22-13(21)20-11/h1-3,6,19H,4-5H2/b19-12-
InChIKeyKGAABKLYDKESAO-UNOMPAQXSA-N
XLogP3.03
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309905
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 895073
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 17383271
2-[6-fluoro-2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 133089773
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478
2-[6-fluoro-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 133089736
2-amino-5-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3400568
6-[3-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167943582
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
6-(5-methylthiophen-2-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656861
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570931
1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile
CID 4840484

Frequently Asked Questions

What is the IUPAC name of 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 10805770) is 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is [H]/N=c1/c(C#N)c(-c2cccc(C(F)(F)F)c2)nc2n1CCS2.
What is the InChIKey of 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is KGAABKLYDKESAO-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-10(7-18)12(19)21-4-5-22-13(21)20-11/h1-3,6,19H,4-5H2/b19-12-.
What are the key properties of 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 322.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 10805770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).