2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C16H20N4O5S3 — CID 24574428

IUPAC2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])sc1CC(N)=O
InChIInChI=1S/C16H20N4O5S3/c1-9-13(8-14(17)21)27-15(18-9)26-12-6-5-10(7-11(12)20(22)23)28(24,25)19-16(2,3)4/h5-7,19H,8H2,1-4H3,(H2,17,21)
InChIKeyIAMMTDHLBUWFJS-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 24574428) has the molecular formula C16H20N4O5S3 and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID24574428
Molecular FormulaC16H20N4O5S3
Molecular Weight444.56 g/mol
Exact Mass444.06
IUPAC Name2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])sc1CC(N)=O
InChIInChI=1S/C16H20N4O5S3/c1-9-13(8-14(17)21)27-15(18-9)26-12-6-5-10(7-11(12)20(22)23)28(24,25)19-16(2,3)4/h5-7,19H,8H2,1-4H3,(H2,17,21)
InChIKeyIAMMTDHLBUWFJS-UHFFFAOYSA-N
XLogP2.62
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46673177
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 24525841
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683565
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 24574428) is 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(Sc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])sc1CC(N)=O.
What is the InChIKey of 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is IAMMTDHLBUWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S3/c1-9-13(8-14(17)21)27-15(18-9)26-12-6-5-10(7-11(12)20(22)23)28(24,25)19-16(2,3)4/h5-7,19H,8H2,1-4H3,(H2,17,21).
What are the key properties of 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 24574428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).