7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C13H10N4O2S — CID 19992387

IUPAC7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4csnn4)nc3cc21
InChIInChI=1S/C13H10N4O2S/c1-13(2)6-3-8-10(4-7(6)15-12(13)18)19-11(14-8)9-5-20-17-16-9/h3-5H,1-2H3,(H,15,18)
InChIKeyPFEHAUZHDRCXJB-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.58
Rot. Bonds1

About 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992387) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992387
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4csnn4)nc3cc21
InChIInChI=1S/C13H10N4O2S/c1-13(2)6-3-8-10(4-7(6)15-12(13)18)19-11(14-8)9-5-20-17-16-9/h3-5H,1-2H3,(H,15,18)
InChIKeyPFEHAUZHDRCXJB-UHFFFAOYSA-N
XLogP2.58
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992387) is 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(-c4csnn4)nc3cc21.
What is the InChIKey of 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is PFEHAUZHDRCXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-13(2)6-3-8-10(4-7(6)15-12(13)18)19-11(14-8)9-5-20-17-16-9/h3-5H,1-2H3,(H,15,18).
What are the key properties of 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 286.32 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(thiadiazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).