methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate

C19H15N3O6S2 — CID 56543003

IUPACmethyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C19H15N3O6S2/c1-10-9-29-19(20-10)30-15-7-6-11(8-14(15)22(26)27)17(24)21-13-5-3-4-12(16(13)23)18(25)28-2/h3-9,23H,1-2H3,(H,21,24)
InChIKeyIJZWOUNDBLONAN-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate

methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate (PubChem CID 56543003) has the molecular formula C19H15N3O6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
PubChem CID56543003
Molecular FormulaC19H15N3O6S2
Molecular Weight445.48 g/mol
Exact Mass445.04
IUPAC Namemethyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C19H15N3O6S2/c1-10-9-29-19(20-10)30-15-7-6-11(8-14(15)22(26)27)17(24)21-13-5-3-4-12(16(13)23)18(25)28-2/h3-9,23H,1-2H3,(H,21,24)
InChIKeyIJZWOUNDBLONAN-UHFFFAOYSA-N
XLogP4.26
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate 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 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383656
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
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-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42979599
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
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46623027

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate (CID 56543003) is methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate?
The InChIKey is IJZWOUNDBLONAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S2/c1-10-9-29-19(20-10)30-15-7-6-11(8-14(15)22(26)27)17(24)21-13-5-3-4-12(16(13)23)18(25)28-2/h3-9,23H,1-2H3,(H,21,24).
What are the key properties of methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate?
methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate has a molecular weight of 445.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 56543003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).