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

C19H14N2O3S — CID 40508773

IUPAC2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2C)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H14N2O3S/c1-3-8-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-7-5-4-6-12(13)2/h1,4-7,9-10H,8,11H2,2H3/b20-19-
InChIKeyCHQFQIWXSHWIJE-VXPUYCOJSA-N
MW350.40 g/mol
LogP3.11
Rot. Bonds2

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

2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 40508773) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID40508773
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2C)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H14N2O3S/c1-3-8-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-7-5-4-6-12(13)2/h1,4-7,9-10H,8,11H2,2H3/b20-19-
InChIKeyCHQFQIWXSHWIJE-VXPUYCOJSA-N
XLogP3.11
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)imidazo[1,2-a]pyridine-3-carboxamide
CID 43945959
2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978665
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
2-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342909
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978704
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-fluorobenzamide
CID 7154142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 40508773) is 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccccc2C)sc2cc3c(cc21)OCO3.
What is the InChIKey of 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is CHQFQIWXSHWIJE-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-3-8-21-14-9-15-16(24-11-23-15)10-17(14)25-19(21)20-18(22)13-7-5-4-6-12(13)2/h1,4-7,9-10H,8,11H2,2H3/b20-19-.
What are the key properties of 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 350.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 40508773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).