N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide

C19H20N2O3S — CID 8882733

IUPACN-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-3-4-11-24-15-10-9-13(12-16(15)23-2)18(22)21-19-20-14-7-5-6-8-17(14)25-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22)
InChIKeyBMVCRQCTVFRYCM-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.74
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide

N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide (PubChem CID 8882733) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
PubChem CID8882733
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-3-4-11-24-15-10-9-13(12-16(15)23-2)18(22)21-19-20-14-7-5-6-8-17(14)25-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22)
InChIKeyBMVCRQCTVFRYCM-UHFFFAOYSA-N
XLogP4.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
4-butoxy-3-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2666591
N-(1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 17476486
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide (CID 8882733) is N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide is CCCCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide?
The InChIKey is BMVCRQCTVFRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-4-11-24-15-10-9-13(12-16(15)23-2)18(22)21-19-20-14-7-5-6-8-17(14)25-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide?
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide has a molecular weight of 356.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide is sourced from PubChem (CID 8882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).