6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H9N3O3S2 — CID 44721571

IUPAC6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(-c2ccc([N+](=O)[O-])cc2)c(-c2cccs2)nc2sccn12
InChIInChI=1S/C16H9N3O3S2/c20-15-13(10-3-5-11(6-4-10)19(21)22)14(12-2-1-8-23-12)17-16-18(15)7-9-24-16/h1-9H
InChIKeyOVOQTFIBGWXVOZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.06
Rot. Bonds3

About 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 44721571) has the molecular formula C16H9N3O3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID44721571
Molecular FormulaC16H9N3O3S2
Molecular Weight355.40 g/mol
Exact Mass355.01
IUPAC Name6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(-c2ccc([N+](=O)[O-])cc2)c(-c2cccs2)nc2sccn12
InChIInChI=1S/C16H9N3O3S2/c20-15-13(10-3-5-11(6-4-10)19(21)22)14(12-2-1-8-23-12)17-16-18(15)7-9-24-16/h1-9H
InChIKeyOVOQTFIBGWXVOZ-UHFFFAOYSA-N
XLogP4.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
CID 139191662
2-(4-nitrophenyl)thiophene
CID 609512
11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
CID 132517705
2-chloro-1-[4-[[6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 42803283
5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 42666953
3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
CID 102358360
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
CID 43785802
7-methoxy-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70581292
(Z)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(4-nitrophenyl)methoxy]methanimine
CID 6267892
6-methyl-5-[(Z)-2-(4-nitrophenyl)-2-pyridin-4-ylethenyl]imidazo[2,1-b][1,3]thiazole
CID 167932711
2-(6-nitro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)acetonitrile
CID 82055161
N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 63808703

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 44721571) is 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1c(-c2ccc([N+](=O)[O-])cc2)c(-c2cccs2)nc2sccn12.
What is the InChIKey of 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OVOQTFIBGWXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S2/c20-15-13(10-3-5-11(6-4-10)19(21)22)14(12-2-1-8-23-12)17-16-18(15)7-9-24-16/h1-9H.
What are the key properties of 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 355.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-7-thiophen-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 44721571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).