butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C20H20N2O4S — CID 17127731

IUPACbutyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3OC)sc2c1
InChIInChI=1S/C20H20N2O4S/c1-3-4-11-26-19(24)13-9-10-15-17(12-13)27-20(21-15)22-18(23)14-7-5-6-8-16(14)25-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyQQJQTAWVLFJKLG-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.51
Rot. Bonds7

About butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127731) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127731
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namebutyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3OC)sc2c1
InChIInChI=1S/C20H20N2O4S/c1-3-4-11-26-19(24)13-9-10-15-17(12-13)27-20(21-15)22-18(23)14-7-5-6-8-16(14)25-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyQQJQTAWVLFJKLG-UHFFFAOYSA-N
XLogP4.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17127731) is butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3OC)sc2c1.
What is the InChIKey of butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is QQJQTAWVLFJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-4-11-26-19(24)13-9-10-15-17(12-13)27-20(21-15)22-18(23)14-7-5-6-8-16(14)25-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22,23).
What are the key properties of butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).