methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

C25H28N2O7S — CID 43937343

IUPACmethyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H28N2O7S/c1-6-34-12-11-27-18-9-8-17(24(29)33-5)15-21(18)35-25(27)26-22(28)10-7-16-13-19(30-2)23(32-4)20(14-16)31-3/h7-10,13-15H,6,11-12H2,1-5H3/b10-7-,26-25-
InChIKeyXZJLNDKJHTVLQP-DJIRSJFPSA-N
MW500.57 g/mol
LogP3.69
Rot. Bonds10

About methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43937343) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID43937343
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Namemethyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H28N2O7S/c1-6-34-12-11-27-18-9-8-17(24(29)33-5)15-21(18)35-25(27)26-22(28)10-7-16-13-19(30-2)23(32-4)20(14-16)31-3/h7-10,13-15H,6,11-12H2,1-5H3/b10-7-,26-25-
InChIKeyXZJLNDKJHTVLQP-DJIRSJFPSA-N
XLogP3.69
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43980323
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945075
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 41102163
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (CID 43937343) is methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is XZJLNDKJHTVLQP-DJIRSJFPSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-6-34-12-11-27-18-9-8-17(24(29)33-5)15-21(18)35-25(27)26-22(28)10-7-16-13-19(30-2)23(32-4)20(14-16)31-3/h7-10,13-15H,6,11-12H2,1-5H3/b10-7-,26-25-.
What are the key properties of methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43937343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).