N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

C20H19ClN2O2S — CID 43944046

IUPACN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESC=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H19ClN2O2S/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h3-10H,1,11-13H2,2H3/b22-20-
InChIKeyNBQGTHGGQCTNBO-XDOYNYLZSA-N
MW386.90 g/mol
LogP4.75
Rot. Bonds6

About N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (PubChem CID 43944046) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
PubChem CID43944046
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESC=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H19ClN2O2S/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h3-10H,1,11-13H2,2H3/b22-20-
InChIKeyNBQGTHGGQCTNBO-XDOYNYLZSA-N
XLogP4.75
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.75
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-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43944618
N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944756
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491
3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943712
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944761
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40886250

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (CID 43944046) is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is C=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The InChIKey is NBQGTHGGQCTNBO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h3-10H,1,11-13H2,2H3/b22-20-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide has a molecular weight of 386.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is sourced from PubChem (CID 43944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).