7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C12H7ClN4O3S2 — CID 133426208

IUPAC7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Oc3ccc(Cl)cc3[N+](=O)[O-])c2s1
InChIInChI=1S/C12H7ClN4O3S2/c1-21-12-16-10-9(22-12)11(15-5-14-10)20-8-3-2-6(13)4-7(8)17(18)19/h2-5H,1H3
InChIKeyGVXPAMVXJWVYSV-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.16
Rot. Bonds4

About 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133426208) has the molecular formula C12H7ClN4O3S2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133426208
Molecular FormulaC12H7ClN4O3S2
Molecular Weight354.80 g/mol
Exact Mass353.96
IUPAC Name7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Oc3ccc(Cl)cc3[N+](=O)[O-])c2s1
InChIInChI=1S/C12H7ClN4O3S2/c1-21-12-16-10-9(22-12)11(15-5-14-10)20-8-3-2-6(13)4-7(8)17(18)19/h2-5H,1H3
InChIKeyGVXPAMVXJWVYSV-UHFFFAOYSA-N
XLogP4.16
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
CID 133426204
7-(3-ethylphenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133424521
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
2-bromo-6-(4-chloro-2-nitrophenoxy)pyridine
CID 63961282
2-chloro-3-(4-chloro-2-nitrophenoxy)pyridine
CID 12569050
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)-3-methylpyridine
CID 107086305
6-(4-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
5-(chloromethyl)-2-(4-chloro-2-nitrophenoxy)pyrimidine
CID 113387972
4-(4-chloro-2-nitrophenoxy)-6-hydrazinylpyrimidin-2-amine
CID 80912253

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133426208) is 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(Oc3ccc(Cl)cc3[N+](=O)[O-])c2s1.
What is the InChIKey of 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is GVXPAMVXJWVYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O3S2/c1-21-12-16-10-9(22-12)11(15-5-14-10)20-8-3-2-6(13)4-7(8)17(18)19/h2-5H,1H3.
What are the key properties of 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 354.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133426208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).