1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

C14H16ClNO3S2 — CID 71942582

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO3S2/c15-11-1-2-13-12(8-11)16(4-5-20-13)14(17)7-10-3-6-21(18,19)9-10/h1-2,8,10H,3-7,9H2
InChIKeyCDUSVYCXHWXCEV-UHFFFAOYSA-N
MW345.87 g/mol
LogP2.60
Rot. Bonds2

About 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone

1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 71942582) has the molecular formula C14H16ClNO3S2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID71942582
Molecular FormulaC14H16ClNO3S2
Molecular Weight345.87 g/mol
Exact Mass345.03
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO3S2/c15-11-1-2-13-12(8-11)16(4-5-20-13)14(17)7-10-3-6-21(18,19)9-10/h1-2,8,10H,3-7,9H2
InChIKeyCDUSVYCXHWXCEV-UHFFFAOYSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone (CID 71942582) is 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is CDUSVYCXHWXCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S2/c15-11-1-2-13-12(8-11)16(4-5-20-13)14(17)7-10-3-6-21(18,19)9-10/h1-2,8,10H,3-7,9H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone?
1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 345.87 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 71942582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).