methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C21H20N2O3S — CID 43942597

IUPACmethyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cc(C)cc(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O3S/c1-5-8-23-17-7-6-15(20(25)26-4)12-18(17)27-21(23)22-19(24)16-10-13(2)9-14(3)11-16/h5-7,9-12H,1,8H2,2-4H3/b22-21-
InChIKeyANAYNLLVWFFZLT-DQRAZIAOSA-N
MW380.47 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 43942597) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID43942597
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cc(C)cc(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O3S/c1-5-8-23-17-7-6-15(20(25)26-4)12-18(17)27-21(23)22-19(24)16-10-13(2)9-14(3)11-16/h5-7,9-12H,1,8H2,2-4H3/b22-21-
InChIKeyANAYNLLVWFFZLT-DQRAZIAOSA-N
XLogP4.03
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.03
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

methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605897
ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3290941
ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4113831

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 43942597) is methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2cc(C)cc(C)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ANAYNLLVWFFZLT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-5-8-23-17-7-6-15(20(25)26-4)12-18(17)27-21(23)22-19(24)16-10-13(2)9-14(3)11-16/h5-7,9-12H,1,8H2,2-4H3/b22-21-.
What are the key properties of methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43942597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).