5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C23H23N3O2S — CID 44577640

IUPAC5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-20-18(10-15)26(8-9-28-20)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyRQMVABRSLSHVJK-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.20
Rot. Bonds2

About 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44577640) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44577640
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-20-18(10-15)26(8-9-28-20)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyRQMVABRSLSHVJK-UHFFFAOYSA-N
XLogP5.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 44577640) is 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1.
What is the InChIKey of 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is RQMVABRSLSHVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-20-18(10-15)26(8-9-28-20)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 405.52 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44577640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).