(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one

C15H13ClN2OS — CID 2100969

IUPAC(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(N[C@H]2Sc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C15H13ClN2OS/c1-9-6-7-10(8-11(9)16)17-15-14(19)18-12-4-2-3-5-13(12)20-15/h2-8,15,17H,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPYWMDEREWTWAAQ-HNNXBMFYSA-N
MW304.80 g/mol
LogP4.13
Rot. Bonds2

About (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one

(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one (PubChem CID 2100969) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
PubChem CID2100969
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(N[C@H]2Sc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C15H13ClN2OS/c1-9-6-7-10(8-11(9)16)17-15-14(19)18-12-4-2-3-5-13(12)20-15/h2-8,15,17H,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPYWMDEREWTWAAQ-HNNXBMFYSA-N
XLogP4.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one (CID 2100969) is (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one is Cc1ccc(N[C@H]2Sc3ccccc3NC2=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one?
The InChIKey is PYWMDEREWTWAAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-9-6-7-10(8-11(9)16)17-15-14(19)18-12-4-2-3-5-13(12)20-15/h2-8,15,17H,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one?
(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one has a molecular weight of 304.80 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 2100969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).