N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C17H14ClN3O3S2 — CID 8916364

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3S2/c1-10(11-2-4-12(18)5-3-11)19-16(22)9-25-17-20-14-7-6-13(21(23)24)8-15(14)26-17/h2-8,10H,9H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyOUTAVUZMAKZRJS-JTQLQIEISA-N
MW407.90 g/mol
LogP4.83
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 8916364) has the molecular formula C17H14ClN3O3S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID8916364
Molecular FormulaC17H14ClN3O3S2
Molecular Weight407.90 g/mol
Exact Mass407.02
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3S2/c1-10(11-2-4-12(18)5-3-11)19-16(22)9-25-17-20-14-7-6-13(21(23)24)8-15(14)26-17/h2-8,10H,9H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyOUTAVUZMAKZRJS-JTQLQIEISA-N
XLogP4.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
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

2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
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-prop-2-enylacetamide
CID 2433577
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 167920689

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 8916364) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is C[C@H](NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is OUTAVUZMAKZRJS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClN3O3S2/c1-10(11-2-4-12(18)5-3-11)19-16(22)9-25-17-20-14-7-6-13(21(23)24)8-15(14)26-17/h2-8,10H,9H2,1H3,(H,19,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 407.90 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 8916364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).