(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one

C16H11FN2O3S2 — CID 8916219

IUPAC(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O3S2/c1-9(15(20)10-2-4-11(17)5-3-10)23-16-18-13-7-6-12(19(21)22)8-14(13)24-16/h2-9H,1H3/t9-/m0/s1
InChIKeyCQDCTCPQKLRVLY-VIFPVBQESA-N
MW362.41 g/mol
LogP4.71
Rot. Bonds5

About (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 8916219) has the molecular formula C16H11FN2O3S2 and a molecular weight of 362.41 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
PubChem CID8916219
Molecular FormulaC16H11FN2O3S2
Molecular Weight362.41 g/mol
Exact Mass362.02
IUPAC Name(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O3S2/c1-9(15(20)10-2-4-11(17)5-3-10)23-16-18-13-7-6-12(19(21)22)8-14(13)24-16/h2-9H,1H3/t9-/m0/s1
InChIKeyCQDCTCPQKLRVLY-VIFPVBQESA-N
XLogP4.71
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.71
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

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416707
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854324
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854325
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
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 (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one (CID 8916219) is (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one is C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is CQDCTCPQKLRVLY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H11FN2O3S2/c1-9(15(20)10-2-4-11(17)5-3-10)23-16-18-13-7-6-12(19(21)22)8-14(13)24-16/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 362.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 8916219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).