N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

C21H22N2O2S — CID 74744558

IUPACN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H22N2O2S/c1-15-13-18-19(14-16(15)2)26-21(23(18)11-12-25-3)22-20(24)10-9-17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-
InChIKeyUKBBRTCOJVGGEK-QYHFIIHKSA-N
MW366.49 g/mol
LogP4.11
Rot. Bonds5

About N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (PubChem CID 74744558) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
PubChem CID74744558
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H22N2O2S/c1-15-13-18-19(14-16(15)2)26-21(23(18)11-12-25-3)22-20(24)10-9-17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-
InChIKeyUKBBRTCOJVGGEK-QYHFIIHKSA-N
XLogP4.11
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
(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
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide
CID 43980331
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979889
(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43984083

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (CID 74744558) is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The InChIKey is UKBBRTCOJVGGEK-QYHFIIHKSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-13-18-19(14-16(15)2)26-21(23(18)11-12-25-3)22-20(24)10-9-17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide has a molecular weight of 366.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is sourced from PubChem (CID 74744558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).