N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide

C21H24N2O2S — CID 3572098

IUPACN-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3ccccc3n2CC)c1
InChIInChI=1S/C21H24N2O2S/c1-3-5-8-14-25-17-11-9-10-16(15-17)20(24)22-21-23(4-2)18-12-6-7-13-19(18)26-21/h6-7,9-13,15H,3-5,8,14H2,1-2H3/b22-21-
InChIKeyPZXQHMPJIAHECD-DQRAZIAOSA-N
MW368.50 g/mol
LogP5.03
Rot. Bonds7

About N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide

N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide (PubChem CID 3572098) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide.

Molecular Properties

Compound NameN-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
PubChem CID3572098
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3ccccc3n2CC)c1
InChIInChI=1S/C21H24N2O2S/c1-3-5-8-14-25-17-11-9-10-16(15-17)20(24)22-21-23(4-2)18-12-6-7-13-19(18)26-21/h6-7,9-13,15H,3-5,8,14H2,1-2H3/b22-21-
InChIKeyPZXQHMPJIAHECD-DQRAZIAOSA-N
XLogP5.03
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4170851
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
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide?
The IUPAC name of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide (CID 3572098) is N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide.
What is the SMILES notation for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide?
The canonical SMILES for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)/N=c2\sc3ccccc3n2CC)c1.
What is the InChIKey of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide?
The InChIKey is PZXQHMPJIAHECD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-3-5-8-14-25-17-11-9-10-16(15-17)20(24)22-21-23(4-2)18-12-6-7-13-19(18)26-21/h6-7,9-13,15H,3-5,8,14H2,1-2H3/b22-21-.
What are the key properties of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide?
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide has a molecular weight of 368.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide is sourced from PubChem (CID 3572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).