2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide

C16H16N2O3S — CID 40508626

IUPAC2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H16N2O3S/c1-4-5-18-11-8-12-13(21-7-6-20-12)9-14(11)22-16(18)17-15(19)10(2)3/h1,8-10H,5-7H2,2-3H3/b17-16-
InChIKeyARFLPWUTIVIFOJ-MSUUIHNZSA-N
MW316.38 g/mol
LogP2.19
Rot. Bonds2

About 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide

2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide (PubChem CID 40508626) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
PubChem CID40508626
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H16N2O3S/c1-4-5-18-11-8-12-13(21-7-6-20-12)9-14(11)22-16(18)17-15(19)10(2)3/h1,8-10H,5-7H2,2-3H3/b17-16-
InChIKeyARFLPWUTIVIFOJ-MSUUIHNZSA-N
XLogP2.19
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.19
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-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342712
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
4-tert-butyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006699
3,4,5-triethoxy-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006746
2-(3-methoxyphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 16912542
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40996912
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 40849444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide?
The IUPAC name of 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide (CID 40508626) is 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)C(C)C)sc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide?
The InChIKey is ARFLPWUTIVIFOJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-4-5-18-11-8-12-13(21-7-6-20-12)9-14(11)22-16(18)17-15(19)10(2)3/h1,8-10H,5-7H2,2-3H3/b17-16-.
What are the key properties of 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide?
2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide has a molecular weight of 316.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 40508626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).