methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C21H17N3O5S — CID 3438682

IUPACmethyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H17N3O5S/c1-3-12-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)11-6-14-4-8-16(9-5-14)24(27)28/h3-11,13H,1,12H2,2H3/b11-6?,22-21-
InChIKeyNUODLBMYXGYREP-NYIJJHQASA-N
MW423.45 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3438682) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID3438682
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H17N3O5S/c1-3-12-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)11-6-14-4-8-16(9-5-14)24(27)28/h3-11,13H,1,12H2,2H3/b11-6?,22-21-
InChIKeyNUODLBMYXGYREP-NYIJJHQASA-N
XLogP3.72
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40999177
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 3438682) is methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is NUODLBMYXGYREP-NYIJJHQASA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-12-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)11-6-14-4-8-16(9-5-14)24(27)28/h3-11,13H,1,12H2,2H3/b11-6?,22-21-.
What are the key properties of methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3438682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).