N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

C24H18N2O3S — CID 3633646

IUPACN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C24H18N2O3S/c1-3-15-26-21-14-13-20(28-2)16-22(21)30-24(26)25-23(27)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h1,4-14,16H,15H2,2H3/b25-24-
InChIKeyRNRWJPFQZCIYIN-IZHYLOQSSA-N
MW414.49 g/mol
LogP4.88
Rot. Bonds5

About N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (PubChem CID 3633646) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
PubChem CID3633646
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C24H18N2O3S/c1-3-15-26-21-14-13-20(28-2)16-22(21)30-24(26)25-23(27)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h1,4-14,16H,15H2,2H3/b25-24-
InChIKeyRNRWJPFQZCIYIN-IZHYLOQSSA-N
XLogP4.88
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984403
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3458900
2-ethylsulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004864
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (CID 3633646) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The canonical SMILES for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The InChIKey is RNRWJPFQZCIYIN-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-3-15-26-21-14-13-20(28-2)16-22(21)30-24(26)25-23(27)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h1,4-14,16H,15H2,2H3/b25-24-.
What are the key properties of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide has a molecular weight of 414.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is sourced from PubChem (CID 3633646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).