ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate

C12H11N3O5S2 — CID 7854280

IUPACethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H11N3O5S2/c1-2-20-11(17)14-10(16)6-21-12-13-8-4-3-7(15(18)19)5-9(8)22-12/h3-5H,2,6H2,1H3,(H,14,16,17)
InChIKeyOFFRYOBSTOISEQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.57
Rot. Bonds5

About ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate

ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate (PubChem CID 7854280) has the molecular formula C12H11N3O5S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
PubChem CID7854280
Molecular FormulaC12H11N3O5S2
Molecular Weight341.37 g/mol
Exact Mass341.01
IUPAC Nameethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H11N3O5S2/c1-2-20-11(17)14-10(16)6-21-12-13-8-4-3-7(15(18)19)5-9(8)22-12/h3-5H,2,6H2,1H3,(H,14,16,17)
InChIKeyOFFRYOBSTOISEQ-UHFFFAOYSA-N
XLogP2.57
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
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'}

Analyze ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
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-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2142928
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3432551
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7034652
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916342
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate (CID 7854280) is ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate?
The InChIKey is OFFRYOBSTOISEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S2/c1-2-20-11(17)14-10(16)6-21-12-13-8-4-3-7(15(18)19)5-9(8)22-12/h3-5H,2,6H2,1H3,(H,14,16,17).
What are the key properties of ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate has a molecular weight of 341.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 7854280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).