3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

C19H20N2O2S2 — CID 8670645

IUPAC3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nc3ccc(SC)cc3s2)c1
InChIInChI=1S/C19H20N2O2S2/c1-3-4-10-23-14-7-5-6-13(11-14)18(22)21-19-20-16-9-8-15(24-2)12-17(16)25-19/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,21,22)
InChIKeyNRMUCJHROCJFGH-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.45
Rot. Bonds7

About 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8670645) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID8670645
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nc3ccc(SC)cc3s2)c1
InChIInChI=1S/C19H20N2O2S2/c1-3-4-10-23-14-7-5-6-13(11-14)18(22)21-19-20-16-9-8-15(24-2)12-17(16)25-19/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,21,22)
InChIKeyNRMUCJHROCJFGH-UHFFFAOYSA-N
XLogP5.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.45
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-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192918
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (CID 8670645) is 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)Nc2nc3ccc(SC)cc3s2)c1.
What is the InChIKey of 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is NRMUCJHROCJFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-4-10-23-14-7-5-6-13(11-14)18(22)21-19-20-16-9-8-15(24-2)12-17(16)25-19/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 372.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8670645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).