1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone

C17H14N2O4S2 — CID 7854251

IUPAC1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N2O4S2/c1-10(20)11-3-6-15(23-2)12(7-11)9-24-17-18-14-5-4-13(19(21)22)8-16(14)25-17/h3-8H,9H2,1-2H3
InChIKeyMYGUPNACGZULCP-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 7854251) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID7854251
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N2O4S2/c1-10(20)11-3-6-15(23-2)12(7-11)9-24-17-18-14-5-4-13(19(21)22)8-16(14)25-17/h3-8H,9H2,1-2H3
InChIKeyMYGUPNACGZULCP-UHFFFAOYSA-N
XLogP4.71
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.71
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

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
(1R,2R,6S,7R)-4-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98054379
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone (CID 7854251) is 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is MYGUPNACGZULCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-10(20)11-3-6-15(23-2)12(7-11)9-24-17-18-14-5-4-13(19(21)22)8-16(14)25-17/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 374.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 7854251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).