1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one

C12H10N4O4S2 — CID 7854243

IUPAC1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCNC1=O
InChIInChI=1S/C12H10N4O4S2/c17-10(15-4-3-13-11(15)18)6-21-12-14-8-2-1-7(16(19)20)5-9(8)22-12/h1-2,5H,3-4,6H2,(H,13,18)
InChIKeyGQZFTFHTWZQINP-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.85
Rot. Bonds4

About 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one

1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one (PubChem CID 7854243) has the molecular formula C12H10N4O4S2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one
PubChem CID7854243
Molecular FormulaC12H10N4O4S2
Molecular Weight338.37 g/mol
Exact Mass338.01
IUPAC Name1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCNC1=O
InChIInChI=1S/C12H10N4O4S2/c17-10(15-4-3-13-11(15)18)6-21-12-14-8-2-1-7(16(19)20)5-9(8)22-12/h1-2,5H,3-4,6H2,(H,13,18)
InChIKeyGQZFTFHTWZQINP-UHFFFAOYSA-N
XLogP1.85
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
1-[2-(2-methyl-5-nitroanilino)acetyl]imidazolidin-2-one
CID 26506200
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one (CID 7854243) is 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one is O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCNC1=O.
What is the InChIKey of 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The InChIKey is GQZFTFHTWZQINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S2/c17-10(15-4-3-13-11(15)18)6-21-12-14-8-2-1-7(16(19)20)5-9(8)22-12/h1-2,5H,3-4,6H2,(H,13,18).
What are the key properties of 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one has a molecular weight of 338.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one is sourced from PubChem (CID 7854243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).