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

C21H22N2O4S — CID 74691431

IUPACN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O4S/c1-25-12-11-23-16-13-17(26-2)18(27-3)14-19(16)28-21(23)22-20(24)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-
InChIKeyNGKYZXPQBAABFC-QYHFIIHKSA-N
MW398.48 g/mol
LogP3.51
Rot. Bonds7

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

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (PubChem CID 74691431) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
PubChem CID74691431
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O4S/c1-25-12-11-23-16-13-17(26-2)18(27-3)14-19(16)28-21(23)22-20(24)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-
InChIKeyNGKYZXPQBAABFC-QYHFIIHKSA-N
XLogP3.51
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
(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
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 41007554
(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43979469
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 40508999
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]cyclopropanecarboxamide
CID 40508938

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (CID 74691431) is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The canonical SMILES for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The InChIKey is NGKYZXPQBAABFC-QYHFIIHKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-25-12-11-23-16-13-17(26-2)18(27-3)14-19(16)28-21(23)22-20(24)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9?,22-21-.
What are the key properties of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide has a molecular weight of 398.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is sourced from PubChem (CID 74691431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).