N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H16N2O3S — CID 4295260

IUPACN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21
InChIInChI=1S/C16H16N2O3S/c1-3-6-18-12-5-4-11(2)9-14(12)22-16(18)17-15(19)13-10-20-7-8-21-13/h3-5,9-10H,1,6-8H2,2H3/b17-16-
InChIKeyCTVMPENTPYCJMV-MSUUIHNZSA-N
MW316.38 g/mol
LogP2.51
Rot. Bonds3

About N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4295260) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4295260
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21
InChIInChI=1S/C16H16N2O3S/c1-3-6-18-12-5-4-11(2)9-14(12)22-16(18)17-15(19)13-10-20-7-8-21-13/h3-5,9-10H,1,6-8H2,2H3/b17-16-
InChIKeyCTVMPENTPYCJMV-MSUUIHNZSA-N
XLogP2.51
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.51
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-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3560928
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-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4198305
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 5054088
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3296074
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43943231
ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40508543
2-cyclopentyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942546
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605897
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4568153
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4295260) is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide is C=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is CTVMPENTPYCJMV-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-6-18-12-5-4-11(2)9-14(12)22-16(18)17-15(19)13-10-20-7-8-21-13/h3-5,9-10H,1,6-8H2,2H3/b17-16-.
What are the key properties of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4295260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).