6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C15H17N3O2S — CID 3570397

IUPAC6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C15H17N3O2S/c1-3-9(2)16-15-18-12(8-21-15)10-4-5-13-11(6-10)17-14(19)7-20-13/h4-6,8-9H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyUFHWZNRPXNLHAW-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.35
Rot. Bonds4

About 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 3570397) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID3570397
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C15H17N3O2S/c1-3-9(2)16-15-18-12(8-21-15)10-4-5-13-11(6-10)17-14(19)7-20-13/h4-6,8-9H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyUFHWZNRPXNLHAW-UHFFFAOYSA-N
XLogP3.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 3570397) is 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UFHWZNRPXNLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-9(2)16-15-18-12(8-21-15)10-4-5-13-11(6-10)17-14(19)7-20-13/h4-6,8-9H,3,7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 303.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3570397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).