(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide

C14H17N3O4S — CID 96830789

IUPAC(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H17N3O4S/c1-9-10(2)22(20)6-5-16(9)8-14-15-12-7-11(17(18)19)3-4-13(12)21-14/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+,22+/m1/s1
InChIKeySBRVSJGYLZOJCI-BNMUBRSASA-N
MW323.37 g/mol
LogP2.08
Rot. Bonds3

About (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide

(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide (PubChem CID 96830789) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
PubChem CID96830789
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H17N3O4S/c1-9-10(2)22(20)6-5-16(9)8-14-15-12-7-11(17(18)19)3-4-13(12)21-14/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+,22+/m1/s1
InChIKeySBRVSJGYLZOJCI-BNMUBRSASA-N
XLogP2.08
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
CID 71915245
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 119043768
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide (CID 96830789) is (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide is C[C@@H]1[C@H](C)[S@@](=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide?
The InChIKey is SBRVSJGYLZOJCI-BNMUBRSASA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-10(2)22(20)6-5-16(9)8-14-15-12-7-11(17(18)19)3-4-13(12)21-14/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+,22+/m1/s1.
What are the key properties of (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide?
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide has a molecular weight of 323.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 96830789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).