3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

C11H6ClN3O4S — CID 79764037

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cnc(Cl)s1
InChIInChI=1S/C11H6ClN3O4S/c12-10-13-4-7(20-10)5-14-8-3-6(15(17)18)1-2-9(8)19-11(14)16/h1-4H,5H2
InChIKeyHPDFQAYPZHAODY-UHFFFAOYSA-N
MW311.71 g/mol
LogP2.66
Rot. Bonds3

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 79764037) has the molecular formula C11H6ClN3O4S and a molecular weight of 311.71 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID79764037
Molecular FormulaC11H6ClN3O4S
Molecular Weight311.71 g/mol
Exact Mass310.98
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cnc(Cl)s1
InChIInChI=1S/C11H6ClN3O4S/c12-10-13-4-7(20-10)5-14-8-3-6(15(17)18)1-2-9(8)19-11(14)16/h1-4H,5H2
InChIKeyHPDFQAYPZHAODY-UHFFFAOYSA-N
XLogP2.66
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 52.66
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-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 30805085
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049287
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
CID 78848397
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
CID 39538205
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (CID 79764037) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cnc(Cl)s1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is HPDFQAYPZHAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O4S/c12-10-13-4-7(20-10)5-14-8-3-6(15(17)18)1-2-9(8)19-11(14)16/h1-4H,5H2.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 311.71 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 79764037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).