(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one

C21H17N3O2S2 — CID 2470520

IUPAC(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCn1c([C@@H]2Sc3ccccc3NC2=O)ccc1[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C21H17N3O2S2/c1-24-14(18-20(25)22-12-6-2-4-8-16(12)27-18)10-11-15(24)19-21(26)23-13-7-3-5-9-17(13)28-19/h2-11,18-19H,1H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1
InChIKeyYVYPZZKMPZYZJS-OALUTQOASA-N
MW407.52 g/mol
LogP4.60
Rot. Bonds2

About (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one

(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 2470520) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
PubChem CID2470520
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCn1c([C@@H]2Sc3ccccc3NC2=O)ccc1[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C21H17N3O2S2/c1-24-14(18-20(25)22-12-6-2-4-8-16(12)27-18)10-11-15(24)19-21(26)23-13-7-3-5-9-17(13)28-19/h2-11,18-19H,1H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1
InChIKeyYVYPZZKMPZYZJS-OALUTQOASA-N
XLogP4.60
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
(2R)-2-(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazin-3-one
CID 2470531
2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one
CID 4794447
2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
CID 14715205
2-nitro-4H-1,4-benzothiazin-3-one
CID 141103329
(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
CID 174507583
(2R)-2-[(1R)-2-oxocyclopentyl]-4H-1,4-benzothiazin-3-one
CID 2443133
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one (CID 2470520) is (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one is Cn1c([C@@H]2Sc3ccccc3NC2=O)ccc1[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is YVYPZZKMPZYZJS-OALUTQOASA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-24-14(18-20(25)22-12-6-2-4-8-16(12)27-18)10-11-15(24)19-21(26)23-13-7-3-5-9-17(13)28-19/h2-11,18-19H,1H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one?
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 407.52 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 2470520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).