3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C19H16N2O3S — CID 40694653

IUPAC3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H16N2O3S/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-6-4-5-12(2)8-13/h3-6,8-10H,1,7,11H2,2H3/b20-19-
InChIKeySWVDHZGONJDCOK-VXPUYCOJSA-N
MW352.42 g/mol
LogP3.67
Rot. Bonds3

About 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 40694653) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID40694653
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H16N2O3S/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-6-4-5-12(2)8-13/h3-6,8-10H,1,7,11H2,2H3/b20-19-
InChIKeySWVDHZGONJDCOK-VXPUYCOJSA-N
XLogP3.67
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
2-(2,4-dimethylphenyl)-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 41019366
3-propan-2-ylsulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41148235
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 40694648
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
CID 40508731
1,5-dimethyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazole-3-carboxamide
CID 16952466
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943140
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 5054088

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 40694653) is 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is SWVDHZGONJDCOK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-3-7-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-6-4-5-12(2)8-13/h3-6,8-10H,1,7,11H2,2H3/b20-19-.
What are the key properties of 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 352.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 40694653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).