[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate

C16H12N2O4S2 — CID 1416707

IUPAC[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
SMILESCC(=O)O[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C16H12N2O4S2/c1-10(19)22-15(11-5-3-2-4-6-11)24-16-17-13-8-7-12(18(20)21)9-14(13)23-16/h2-9,15H,1H3/t15-/m1/s1
InChIKeyZHNIXXNROSSAPL-OAHLLOKOSA-N
MW360.42 g/mol
LogP4.56
Rot. Bonds5

About [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate

[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate (PubChem CID 1416707) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate.

Molecular Properties

Compound Name[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
PubChem CID1416707
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
SMILESCC(=O)O[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C16H12N2O4S2/c1-10(19)22-15(11-5-3-2-4-6-11)24-16-17-13-8-7-12(18(20)21)9-14(13)23-16/h2-9,15H,1H3/t15-/m1/s1
InChIKeyZHNIXXNROSSAPL-OAHLLOKOSA-N
XLogP4.56
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7702372
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 47026117

Frequently Asked Questions

What is the IUPAC name of [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate?
The IUPAC name of [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate (CID 1416707) is [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate.
What is the SMILES notation for [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate?
The canonical SMILES for [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate is CC(=O)O[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1.
What is the InChIKey of [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate?
The InChIKey is ZHNIXXNROSSAPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-10(19)22-15(11-5-3-2-4-6-11)24-16-17-13-8-7-12(18(20)21)9-14(13)23-16/h2-9,15H,1H3/t15-/m1/s1.
What are the key properties of [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate?
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate has a molecular weight of 360.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate is sourced from PubChem (CID 1416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).