3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C22H26N2O3S — CID 43984384

IUPAC3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC)c1
InChIInChI=1S/C22H26N2O3S/c1-4-6-13-27-18-9-7-8-16(14-18)21(25)23-22-24(12-5-2)19-11-10-17(26-3)15-20(19)28-22/h7-11,14-15H,4-6,12-13H2,1-3H3/b23-22-
InChIKeyKWPYZJRFRVLNNO-FCQUAONHSA-N
MW398.53 g/mol
LogP5.04
Rot. Bonds8

About 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43984384) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43984384
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC)c1
InChIInChI=1S/C22H26N2O3S/c1-4-6-13-27-18-9-7-8-16(14-18)21(25)23-22-24(12-5-2)19-11-10-17(26-3)15-20(19)28-22/h7-11,14-15H,4-6,12-13H2,1-3H3/b23-22-
InChIKeyKWPYZJRFRVLNNO-FCQUAONHSA-N
XLogP5.04
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984403
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423
3,4,5-trimethoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540621
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4146347
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43984384) is 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC)c1.
What is the InChIKey of 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KWPYZJRFRVLNNO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-6-13-27-18-9-7-8-16(14-18)21(25)23-22-24(12-5-2)19-11-10-17(26-3)15-20(19)28-22/h7-11,14-15H,4-6,12-13H2,1-3H3/b23-22-.
What are the key properties of 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 398.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43984384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).