(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H28N2O5S — CID 43980323

IUPAC(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H28N2O5S/c1-15-11-18-21(12-16(15)2)32-24(26(18)9-10-28-3)25-22(27)8-7-17-13-19(29-4)23(31-6)20(14-17)30-5/h7-8,11-14H,9-10H2,1-6H3/b8-7+,25-24-
InChIKeyRYLPZCFATHFPAN-UOUWQVAGSA-N
MW456.56 g/mol
LogP4.13
Rot. Bonds8

About (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43980323) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID43980323
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H28N2O5S/c1-15-11-18-21(12-16(15)2)32-24(26(18)9-10-28-3)25-22(27)8-7-17-13-19(29-4)23(31-6)20(14-17)30-5/h7-8,11-14H,9-10H2,1-6H3/b8-7+,25-24-
InChIKeyRYLPZCFATHFPAN-UOUWQVAGSA-N
XLogP4.13
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43980346
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937343
3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74908928
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 41102163
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945075
(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945123
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 40508999
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43980323) is (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2cc(C)c(C)cc21.
What is the InChIKey of (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is RYLPZCFATHFPAN-UOUWQVAGSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15-11-18-21(12-16(15)2)32-24(26(18)9-10-28-3)25-22(27)8-7-17-13-19(29-4)23(31-6)20(14-17)30-5/h7-8,11-14H,9-10H2,1-6H3/b8-7+,25-24-.
What are the key properties of (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 456.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43980323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).