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

C15H13N3O2S — CID 19992362

IUPAC7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCc1ncc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)s1
InChIInChI=1S/C15H13N3O2S/c1-7-16-6-12(21-7)13-17-10-4-8-9(5-11(10)20-13)18-14(19)15(8,2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyNKQYRBHCTVEIQY-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.49
Rot. Bonds1

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

7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992362) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992362
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCc1ncc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)s1
InChIInChI=1S/C15H13N3O2S/c1-7-16-6-12(21-7)13-17-10-4-8-9(5-11(10)20-13)18-14(19)15(8,2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyNKQYRBHCTVEIQY-UHFFFAOYSA-N
XLogP3.49
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992362) is 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is Cc1ncc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)s1.
What is the InChIKey of 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is NKQYRBHCTVEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-7-16-6-12(21-7)13-17-10-4-8-9(5-11(10)20-13)18-14(19)15(8,2)3/h4-6H,1-3H3,(H,18,19).
What are the key properties of 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 299.36 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-methyl-1,3-thiazol-5-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).