N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

C23H24N2O2S — CID 43946319

IUPACN-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cccc(C)c21
InChIInChI=1S/C23H24N2O2S/c1-4-6-7-16-27-19-13-11-18(12-14-19)22(26)24-23-25(15-5-2)21-17(3)9-8-10-20(21)28-23/h2,8-14H,4,6-7,15-16H2,1,3H3/b24-23-
InChIKeyPQOIGIZPYODIKO-VHXPQNKSSA-N
MW392.52 g/mol
LogP4.95
Rot. Bonds7

About N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (PubChem CID 43946319) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
PubChem CID43946319
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC NameN-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cccc(C)c21
InChIInChI=1S/C23H24N2O2S/c1-4-6-7-16-27-19-13-11-18(12-14-19)22(26)24-23-25(15-5-2)21-17(3)9-8-10-20(21)28-23/h2,8-14H,4,6-7,15-16H2,1,3H3/b24-23-
InChIKeyPQOIGIZPYODIKO-VHXPQNKSSA-N
XLogP4.95
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 4533956
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 40888297
3-butoxy-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946292
4-butoxy-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886422
2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886274
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The IUPAC name of N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (CID 43946319) is N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.
What is the SMILES notation for N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The canonical SMILES for N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cccc(C)c21.
What is the InChIKey of N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The InChIKey is PQOIGIZPYODIKO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-4-6-7-16-27-19-13-11-18(12-14-19)22(26)24-23-25(15-5-2)21-17(3)9-8-10-20(21)28-23/h2,8-14H,4,6-7,15-16H2,1,3H3/b24-23-.
What are the key properties of N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide has a molecular weight of 392.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is sourced from PubChem (CID 43946319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).