methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

C19H15N3O5S — CID 43983936

IUPACmethyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C19H15N3O5S/c1-21-15-8-7-13(18(24)27-2)11-16(15)28-19(21)20-17(23)9-6-12-4-3-5-14(10-12)22(25)26/h3-11H,1-2H3/b9-6+,20-19-
InChIKeyPRXJKLWDDZWQIG-PJRQZTSDSA-N
MW397.41 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43983936) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID43983936
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Namemethyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C19H15N3O5S/c1-21-15-8-7-13(18(24)27-2)11-16(15)28-19(21)20-17(23)9-6-12-4-3-5-14(10-12)22(25)26/h3-11H,1-2H3/b9-6+,20-19-
InChIKeyPRXJKLWDDZWQIG-PJRQZTSDSA-N
XLogP3.08
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40999177
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525
methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3450485
methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3411293
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 74748181
methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3438682
(E)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 40903133
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (CID 43983936) is methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1)n2C.
What is the InChIKey of methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is PRXJKLWDDZWQIG-PJRQZTSDSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-21-15-8-7-13(18(24)27-2)11-16(15)28-19(21)20-17(23)9-6-12-4-3-5-14(10-12)22(25)26/h3-11H,1-2H3/b9-6+,20-19-.
What are the key properties of methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43983936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).