methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C17H20N2O3S — CID 4216620

IUPACmethyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)CCCC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H20N2O3S/c1-4-6-7-15(20)18-17-19(10-5-2)13-9-8-12(16(21)22-3)11-14(13)23-17/h5,8-9,11H,2,4,6-7,10H2,1,3H3/b18-17-
InChIKeyNASRZVMOCFVZQB-ZCXUNETKSA-N
MW332.43 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4216620) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID4216620
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)CCCC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H20N2O3S/c1-4-6-7-15(20)18-17-19(10-5-2)13-9-8-12(16(21)22-3)11-14(13)23-17/h5,8-9,11H,2,4,6-7,10H2,1,3H3/b18-17-
InChIKeyNASRZVMOCFVZQB-ZCXUNETKSA-N
XLogP3.29
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40997012
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 16848368
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5076205
methyl 2-imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 71778926
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5007826

Frequently Asked Questions

What is the IUPAC name of methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4216620) is methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CCCC)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is NASRZVMOCFVZQB-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-6-7-15(20)18-17-19(10-5-2)13-9-8-12(16(21)22-3)11-14(13)23-17/h5,8-9,11H,2,4,6-7,10H2,1,3H3/b18-17-.
What are the key properties of methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4216620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).