[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C16H17N3O3S3 — CID 37144311

IUPAC[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C16H17N3O3S3/c20-14(9-24-16(23)19-3-1-2-4-19)18-15-17-10-7-11-12(8-13(10)25-15)22-6-5-21-11/h7-8H,1-6,9H2,(H,17,18,20)
InChIKeyDHYZSMNTJUEAKO-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.12
Rot. Bonds3

About [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 37144311) has the molecular formula C16H17N3O3S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID37144311
Molecular FormulaC16H17N3O3S3
Molecular Weight395.53 g/mol
Exact Mass395.04
IUPAC Name[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C16H17N3O3S3/c20-14(9-24-16(23)19-3-1-2-4-19)18-15-17-10-7-11-12(8-13(10)25-15)22-6-5-21-11/h7-8H,1-6,9H2,(H,17,18,20)
InChIKeyDHYZSMNTJUEAKO-UHFFFAOYSA-N
XLogP3.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55368463
2-cyclohexyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 43989525
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55368494
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 47119162
N-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 43019026
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 7597039
ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640066
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 37144311) is [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is DHYZSMNTJUEAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S3/c20-14(9-24-16(23)19-3-1-2-4-19)18-15-17-10-7-11-12(8-13(10)25-15)22-6-5-21-11/h7-8H,1-6,9H2,(H,17,18,20).
What are the key properties of [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 395.53 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 37144311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).