7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H19N5O4S2 — CID 46643714

IUPAC7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O4S2/c25-17-11-14(20-19-23(17)9-10-30-19)12-29-13-18(26)22-7-5-21(6-8-22)15-3-1-2-4-16(15)24(27)28/h1-4,9-11H,5-8,12-13H2
InChIKeyBIIQURLPHPORQG-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.25
Rot. Bonds6

About 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46643714) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46643714
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O4S2/c25-17-11-14(20-19-23(17)9-10-30-19)12-29-13-18(26)22-7-5-21(6-8-22)15-3-1-2-4-16(15)24(27)28/h1-4,9-11H,5-8,12-13H2
InChIKeyBIIQURLPHPORQG-UHFFFAOYSA-N
XLogP2.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51636839
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 56518179
7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119411015
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 46489625
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46542059
7-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60563539
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55955626
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55543955

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46643714) is 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BIIQURLPHPORQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c25-17-11-14(20-19-23(17)9-10-30-19)12-29-13-18(26)22-7-5-21(6-8-22)15-3-1-2-4-16(15)24(27)28/h1-4,9-11H,5-8,12-13H2.
What are the key properties of 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 445.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46643714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).