N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide

C18H14N2O4S2 — CID 40849444

IUPACN-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H14N2O4S2/c1-2-8-20-14-11-15-16(24-10-9-23-15)12-17(14)25-18(20)19-26(21,22)13-6-4-3-5-7-13/h1,3-7,11-12H,8-10H2
InChIKeyAAFIVDQRVTURCV-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.40
Rot. Bonds3

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

N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 40849444) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID40849444
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC NameN-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H14N2O4S2/c1-2-8-20-14-11-15-16(24-10-9-23-15)12-17(14)25-18(20)19-26(21,22)13-6-4-3-5-7-13/h1,3-7,11-12H,8-10H2
InChIKeyAAFIVDQRVTURCV-UHFFFAOYSA-N
XLogP2.40
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937099
5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892639
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006718
4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006561
(NZ)-4-fluoro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 16937953
2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 40508626
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849637
4-tert-butyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006699
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16937951

Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide (CID 40849444) is N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide is C#CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is AAFIVDQRVTURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-2-8-20-14-11-15-16(24-10-9-23-15)12-17(14)25-18(20)19-26(21,22)13-6-4-3-5-7-13/h1,3-7,11-12H,8-10H2.
What are the key properties of N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide?
N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 386.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 40849444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).