2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide

C19H26N2O5S — CID 20980003

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide
SMILESCCCC(=O)NCC1CCCO1.O=C(O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C10H9NO3S.C9H17NO2/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8;1-2-4-9(11)10-7-8-5-3-6-12-8/h1-4,8H,5H2,(H,11,14)(H,12,13);8H,2-7H2,1H3,(H,10,11)
InChIKeyLCGXZQPWIZVPKR-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.66
Rot. Bonds6

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide

2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide (PubChem CID 20980003) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide
PubChem CID20980003
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide
SMILESCCCC(=O)NCC1CCCO1.O=C(O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C10H9NO3S.C9H17NO2/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8;1-2-4-9(11)10-7-8-5-3-6-12-8/h1-4,8H,5H2,(H,11,14)(H,12,13);8H,2-7H2,1H3,(H,10,11)
InChIKeyLCGXZQPWIZVPKR-UHFFFAOYSA-N
XLogP2.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153450
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92756672
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 25397114
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
CID 30395138
N-[[(2R)-oxolan-2-yl]methyl]-2-[(2E,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135956090
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 56798796
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide (CID 20980003) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide is CCCC(=O)NCC1CCCO1.O=C(O)CC1Sc2ccccc2NC1=O.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is LCGXZQPWIZVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S.C9H17NO2/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8;1-2-4-9(11)10-7-8-5-3-6-12-8/h1-4,8H,5H2,(H,11,14)(H,12,13);8H,2-7H2,1H3,(H,10,11).
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 394.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 20980003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).