3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C21H22N2O3S — CID 74908928

IUPAC3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-13-10-16-19(11-14(13)2)27-21(23(16)3)22-20(24)9-7-15-6-8-17(25-4)18(12-15)26-5/h6-12H,1-5H3/b9-7?,22-21-
InChIKeyHDJMNKSCBATETF-YQESXNBDSA-N
MW382.49 g/mol
LogP4.01
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 74908928) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID74908928
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-13-10-16-19(11-14(13)2)27-21(23(16)3)22-20(24)9-7-15-6-8-17(25-4)18(12-15)26-5/h6-12H,1-5H3/b9-7?,22-21-
InChIKeyHDJMNKSCBATETF-YQESXNBDSA-N
XLogP4.01
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43979469
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43980346
(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-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 43978490
(Z)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43945249
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 7025671
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
3,4-diethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980184

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 74908928) is 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is COc1ccc(C=CC(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is HDJMNKSCBATETF-YQESXNBDSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-10-16-19(11-14(13)2)27-21(23(16)3)22-20(24)9-7-15-6-8-17(25-4)18(12-15)26-5/h6-12H,1-5H3/b9-7?,22-21-.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 74908928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).