1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C17H16N2O3S3 — CID 121191329

IUPAC1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H16N2O3S3/c20-17(12-3-4-13-15(10-12)24-11-18-13)19-6-5-16(14-2-1-8-23-14)25(21,22)9-7-19/h1-4,8,10-11,16H,5-7,9H2
InChIKeyQVJNFBXTALRRMD-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.36
Rot. Bonds2

About 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191329) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID121191329
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Name1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H16N2O3S3/c20-17(12-3-4-13-15(10-12)24-11-18-13)19-6-5-16(14-2-1-8-23-14)25(21,22)9-7-19/h1-4,8,10-11,16H,5-7,9H2
InChIKeyQVJNFBXTALRRMD-UHFFFAOYSA-N
XLogP3.36
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-nitrophenyl)methanone
CID 121191408
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-[3-(4-fluorophenoxy)phenyl]methanone
CID 119104305
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 121191329) is 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1ccc2ncsc2c1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is QVJNFBXTALRRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c20-17(12-3-4-13-15(10-12)24-11-18-13)19-6-5-16(14-2-1-8-23-14)25(21,22)9-7-19/h1-4,8,10-11,16H,5-7,9H2.
What are the key properties of 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 392.53 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).