butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate

C23H26N2O4S — CID 40865078

IUPACbutyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(O[C@H](C)CC)cc3)sc2c1
InChIInChI=1S/C23H26N2O4S/c1-4-6-13-28-22(27)17-9-12-19-20(14-17)30-23(24-19)25-21(26)16-7-10-18(11-8-16)29-15(3)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25,26)/t15-/m1/s1
InChIKeyMBMOOZCFOZGUEF-OAHLLOKOSA-N
MW426.54 g/mol
LogP5.68
Rot. Bonds9

About butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 40865078) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID40865078
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namebutyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(O[C@H](C)CC)cc3)sc2c1
InChIInChI=1S/C23H26N2O4S/c1-4-6-13-28-22(27)17-9-12-19-20(14-17)30-23(24-19)25-21(26)16-7-10-18(11-8-16)29-15(3)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25,26)/t15-/m1/s1
InChIKeyMBMOOZCFOZGUEF-OAHLLOKOSA-N
XLogP5.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
4-[(2R)-butan-2-yl]oxy-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40625136
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 40865078) is butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(O[C@H](C)CC)cc3)sc2c1.
What is the InChIKey of butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MBMOOZCFOZGUEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-6-13-28-22(27)17-9-12-19-20(14-17)30-23(24-19)25-21(26)16-7-10-18(11-8-16)29-15(3)5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40865078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).