1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C17H14N2O5S2 — CID 8916136

IUPAC1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1
InChIInChI=1S/C17H14N2O5S2/c1-23-11-4-5-12(15(8-11)24-2)14(20)9-25-17-18-13-6-3-10(19(21)22)7-16(13)26-17/h3-8H,9H2,1-2H3
InChIKeyFUVJONAGDOZMPE-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.20
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 8916136) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
PubChem CID8916136
Molecular FormulaC17H14N2O5S2
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1
InChIInChI=1S/C17H14N2O5S2/c1-23-11-4-5-12(15(8-11)24-2)14(20)9-25-17-18-13-6-3-10(19(21)22)7-16(13)26-17/h3-8H,9H2,1-2H3
InChIKeyFUVJONAGDOZMPE-UHFFFAOYSA-N
XLogP4.20
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
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
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2108235
ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3432551
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2429913

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 8916136) is 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The InChIKey is FUVJONAGDOZMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c1-23-11-4-5-12(15(8-11)24-2)14(20)9-25-17-18-13-6-3-10(19(21)22)7-16(13)26-17/h3-8H,9H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 8916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).