2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C21H20N2O3S — CID 40694648

IUPAC2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H20N2O3S/c1-4-7-23-16-11-17-18(26-9-8-25-17)12-19(16)27-21(23)22-20(24)15-6-5-13(2)10-14(15)3/h4-6,10-12H,1,7-9H2,2-3H3/b22-21-
InChIKeyPKDNNMQUCYRUNH-DQRAZIAOSA-N
MW380.47 g/mol
LogP4.02
Rot. Bonds3

About 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 40694648) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID40694648
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H20N2O3S/c1-4-7-23-16-11-17-18(26-9-8-25-17)12-19(16)27-21(23)22-20(24)15-6-5-13(2)10-14(15)3/h4-6,10-12H,1,7-9H2,2-3H3/b22-21-
InChIKeyPKDNNMQUCYRUNH-DQRAZIAOSA-N
XLogP4.02
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.02
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

2,5-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)furan-3-carboxamide
CID 43943550
5-chloro-2-methoxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943130
2-(2,4-dimethylphenyl)-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 41019366
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
2,4-dimethyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700060
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4295260
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
methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40508671
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
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
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 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) is 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc3c(cc21)OCCO3.
What is the InChIKey of 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is PKDNNMQUCYRUNH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-7-23-16-11-17-18(26-9-8-25-17)12-19(16)27-21(23)22-20(24)15-6-5-13(2)10-14(15)3/h4-6,10-12H,1,7-9H2,2-3H3/b22-21-.
What are the key properties of 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 380.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40694648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).