2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole

C16H13N5O3S — CID 4095682

IUPAC2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole
SMILESCc1cc(C)n2cc(CSc3nc4cc([N+](=O)[O-])ccc4o3)nc2n1
InChIInChI=1S/C16H13N5O3S/c1-9-5-10(2)20-7-11(18-15(20)17-9)8-25-16-19-13-6-12(21(22)23)3-4-14(13)24-16/h3-7H,8H2,1-2H3
InChIKeyBLKCZONWZTVGKZ-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.69
Rot. Bonds4

About 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole (PubChem CID 4095682) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole
PubChem CID4095682
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole
SMILESCc1cc(C)n2cc(CSc3nc4cc([N+](=O)[O-])ccc4o3)nc2n1
InChIInChI=1S/C16H13N5O3S/c1-9-5-10(2)20-7-11(18-15(20)17-9)8-25-16-19-13-6-12(21(22)23)3-4-14(13)24-16/h3-7H,8H2,1-2H3
InChIKeyBLKCZONWZTVGKZ-UHFFFAOYSA-N
XLogP3.69
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.69
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-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole (CID 4095682) is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole is Cc1cc(C)n2cc(CSc3nc4cc([N+](=O)[O-])ccc4o3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole?
The InChIKey is BLKCZONWZTVGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-9-5-10(2)20-7-11(18-15(20)17-9)8-25-16-19-13-6-12(21(22)23)3-4-14(13)24-16/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole?
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole has a molecular weight of 355.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 4095682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).