3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C21H20N2O4S — CID 3561451

IUPAC3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O4S/c1-6-9-23-15-8-7-13(2)10-18(15)28-21(23)22-20(24)14-11-16(25-3)19(27-5)17(12-14)26-4/h1,7-8,10-12H,9H2,2-5H3/b22-21-
InChIKeyNEUGTERYJHDCGG-DQRAZIAOSA-N
MW396.47 g/mol
LogP3.41
Rot. Bonds5

About 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3561451) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3561451
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O4S/c1-6-9-23-15-8-7-13(2)10-18(15)28-21(23)22-20(24)14-11-16(25-3)19(27-5)17(12-14)26-4/h1,7-8,10-12H,9H2,2-5H3/b22-21-
InChIKeyNEUGTERYJHDCGG-DQRAZIAOSA-N
XLogP3.41
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 2151306
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
3,4,5-trimethoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540621
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 4658804
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
CID 43945670
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3561451) is 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C)ccc21.
What is the InChIKey of 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NEUGTERYJHDCGG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-6-9-23-15-8-7-13(2)10-18(15)28-21(23)22-20(24)14-11-16(25-3)19(27-5)17(12-14)26-4/h1,7-8,10-12H,9H2,2-5H3/b22-21-.
What are the key properties of 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 396.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3561451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).