N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide

C21H18N4OS — CID 43980464

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H18N4OS/c1-4-9-25-18-10-13(2)14(3)11-19(18)27-21(25)24-20(26)17-12-22-15-7-5-6-8-16(15)23-17/h4-8,10-12H,1,9H2,2-3H3/b24-21-
InChIKeyPSZBIVBFPJMLJJ-FLFQWRMESA-N
MW374.47 g/mol
LogP4.19
Rot. Bonds3

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide (PubChem CID 43980464) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
PubChem CID43980464
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H18N4OS/c1-4-9-25-18-10-13(2)14(3)11-19(18)27-21(25)24-20(26)17-12-22-15-7-5-6-8-16(15)23-17/h4-8,10-12H,1,9H2,2-3H3/b24-21-
InChIKeyPSZBIVBFPJMLJJ-FLFQWRMESA-N
XLogP4.19
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.19
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)-1,3-benzothiazole-2-carboxamide
CID 41016413
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
CID 43943489
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43980442
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43980130
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43980311
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941358
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide (CID 43980464) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide is C=CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide?
The InChIKey is PSZBIVBFPJMLJJ-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18N4OS/c1-4-9-25-18-10-13(2)14(3)11-19(18)27-21(25)24-20(26)17-12-22-15-7-5-6-8-16(15)23-17/h4-8,10-12H,1,9H2,2-3H3/b24-21-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide is sourced from PubChem (CID 43980464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).