2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole

C14H9N5O3S — CID 3654849

IUPAC2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(SCc3cn4cccnc4n3)nc2c1
InChIInChI=1S/C14H9N5O3S/c20-19(21)10-2-3-12-11(6-10)17-14(22-12)23-8-9-7-18-5-1-4-15-13(18)16-9/h1-7H,8H2
InChIKeyBWJOQDMRFSCMSM-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.07
Rot. Bonds4

About 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole

2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole (PubChem CID 3654849) has the molecular formula C14H9N5O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole
PubChem CID3654849
Molecular FormulaC14H9N5O3S
Molecular Weight327.33 g/mol
Exact Mass327.04
IUPAC Name2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(SCc3cn4cccnc4n3)nc2c1
InChIInChI=1S/C14H9N5O3S/c20-19(21)10-2-3-12-11(6-10)17-14(22-12)23-8-9-7-18-5-1-4-15-13(18)16-9/h1-7H,8H2
InChIKeyBWJOQDMRFSCMSM-UHFFFAOYSA-N
XLogP3.07
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole (CID 3654849) is 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(SCc3cn4cccnc4n3)nc2c1.
What is the InChIKey of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole?
The InChIKey is BWJOQDMRFSCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O3S/c20-19(21)10-2-3-12-11(6-10)17-14(22-12)23-8-9-7-18-5-1-4-15-13(18)16-9/h1-7H,8H2.
What are the key properties of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole?
2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole has a molecular weight of 327.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 3654849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).