methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate

C17H14N4O5S3 — CID 55383656

IUPACmethyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C17H14N4O5S3/c1-8-7-27-17(18-8)28-12-5-4-10(6-11(12)21(24)25)14(22)20-16-19-9(2)13(29-16)15(23)26-3/h4-7H,1-3H3,(H,19,20,22)
InChIKeyARCVDRNMMVBOGX-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.31
Rot. Bonds6

About methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 55383656) has the molecular formula C17H14N4O5S3 and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID55383656
Molecular FormulaC17H14N4O5S3
Molecular Weight450.52 g/mol
Exact Mass450.01
IUPAC Namemethyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C17H14N4O5S3/c1-8-7-27-17(18-8)28-12-5-4-10(6-11(12)21(24)25)14(22)20-16-19-9(2)13(29-16)15(23)26-3/h4-7H,1-3H3,(H,19,20,22)
InChIKeyARCVDRNMMVBOGX-UHFFFAOYSA-N
XLogP4.31
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
CID 56543003
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
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
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 97332704
N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
methyl 2-[[4-(tert-butylcarbamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 48850323

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate (CID 55383656) is methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ARCVDRNMMVBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S3/c1-8-7-27-17(18-8)28-12-5-4-10(6-11(12)21(24)25)14(22)20-16-19-9(2)13(29-16)15(23)26-3/h4-7H,1-3H3,(H,19,20,22).
What are the key properties of methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55383656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).