6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione

C16H20N4O3S — CID 91151640

IUPAC6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2nc(C(=O)N3CCCC3)sc2C1=O
InChIInChI=1S/C16H20N4O3S/c1-19(2)8-5-17-10-9-11(21)12-14(13(10)22)24-15(18-12)16(23)20-6-3-4-7-20/h3-9H2,1-2H3/b17-10+
InChIKeyXRZFHUKLFXUOSP-LICLKQGHSA-N
MW348.43 g/mol
LogP1.15
Rot. Bonds4

About 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione

6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione (PubChem CID 91151640) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
PubChem CID91151640
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2nc(C(=O)N3CCCC3)sc2C1=O
InChIInChI=1S/C16H20N4O3S/c1-19(2)8-5-17-10-9-11(21)12-14(13(10)22)24-15(18-12)16(23)20-6-3-4-7-20/h3-9H2,1-2H3/b17-10+
InChIKeyXRZFHUKLFXUOSP-LICLKQGHSA-N
XLogP1.15
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethylimino]-2-(piperidin-1-ylmethyl)-1,3-benzothiazole-4,7-dione
CID 91042463
5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione
CID 68686521
azetidin-1-yl-(4,5-dimethyl-1,3-thiazol-2-yl)methanone
CID 130660365
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
3-[2-(dimethylamino)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013258
[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298408
(7-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone
CID 90390609
[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methanone
CID 46979592
5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione
CID 91162383
4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 71736681
pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone
CID 130650648
4-(azepane-1-carbonyl)-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 109083611

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione (CID 91151640) is 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione is CN(C)CC/N=C1\CC(=O)c2nc(C(=O)N3CCCC3)sc2C1=O.
What is the InChIKey of 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione?
The InChIKey is XRZFHUKLFXUOSP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19(2)8-5-17-10-9-11(21)12-14(13(10)22)24-15(18-12)16(23)20-6-3-4-7-20/h3-9H2,1-2H3/b17-10+.
What are the key properties of 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione?
6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione has a molecular weight of 348.43 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91151640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).