1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone

C17H16ClNO2S2 — CID 55590594

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-21-13-3-5-14(6-4-13)23-11-17(20)19-8-9-22-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyKJJLSHPJLQNIAV-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.58
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone

1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 55590594) has the molecular formula C17H16ClNO2S2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID55590594
Molecular FormulaC17H16ClNO2S2
Molecular Weight365.91 g/mol
Exact Mass365.03
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-21-13-3-5-14(6-4-13)23-11-17(20)19-8-9-22-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyKJJLSHPJLQNIAV-UHFFFAOYSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 166404304
N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxo-1-phenylpropyl]acetamide
CID 55589826
1-(2,5-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218829
N-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 55589821
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
CID 112817949
1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 71942582
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 71860860
N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 47024797
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone (CID 55590594) is 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCSc3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is KJJLSHPJLQNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S2/c1-21-13-3-5-14(6-4-13)23-11-17(20)19-8-9-22-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone?
1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 365.91 g/mol, XLogP of 4.58, 4 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-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 55590594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).