N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

C25H22N2O2S — CID 43980130

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H22N2O2S/c1-4-14-27-22-15-17(2)18(3)16-23(22)30-25(27)26-24(28)19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h4-13,15-16H,1,14H2,2-3H3/b26-25-
InChIKeyUWRPRLMWVIZDHB-QPLCGJKRSA-N
MW414.53 g/mol
LogP6.04
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (PubChem CID 43980130) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
PubChem CID43980130
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H22N2O2S/c1-4-14-27-22-15-17(2)18(3)16-23(22)30-25(27)26-24(28)19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h4-13,15-16H,1,14H2,2-3H3/b26-25-
InChIKeyUWRPRLMWVIZDHB-QPLCGJKRSA-N
XLogP6.04
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 41016413
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40951542
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5091418
4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (CID 43980130) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is C=CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The InChIKey is UWRPRLMWVIZDHB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-4-14-27-22-15-17(2)18(3)16-23(22)30-25(27)26-24(28)19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h4-13,15-16H,1,14H2,2-3H3/b26-25-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide has a molecular weight of 414.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is sourced from PubChem (CID 43980130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).