2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

C21H22N2OS3 — CID 100740716

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1[C@H]1CCN(C(=O)CSc2nc3ccccc3s2)CCS1
InChIInChI=1S/C21H22N2OS3/c1-15-6-2-3-7-16(15)18-10-11-23(12-13-25-18)20(24)14-26-21-22-17-8-4-5-9-19(17)27-21/h2-9,18H,10-14H2,1H3/t18-/m1/s1
InChIKeyBDTGXRQMIMCABR-GOSISDBHSA-N
MW414.62 g/mol
LogP5.40
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 100740716) has the molecular formula C21H22N2OS3 and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID100740716
Molecular FormulaC21H22N2OS3
Molecular Weight414.62 g/mol
Exact Mass414.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1[C@H]1CCN(C(=O)CSc2nc3ccccc3s2)CCS1
InChIInChI=1S/C21H22N2OS3/c1-15-6-2-3-7-16(15)18-10-11-23(12-13-25-18)20(24)14-26-21-22-17-8-4-5-9-19(17)27-21/h2-9,18H,10-14H2,1H3/t18-/m1/s1
InChIKeyBDTGXRQMIMCABR-GOSISDBHSA-N
XLogP5.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 100741095
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90631353

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (CID 100740716) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is Cc1ccccc1[C@H]1CCN(C(=O)CSc2nc3ccccc3s2)CCS1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is BDTGXRQMIMCABR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2OS3/c1-15-6-2-3-7-16(15)18-10-11-23(12-13-25-18)20(24)14-26-21-22-17-8-4-5-9-19(17)27-21/h2-9,18H,10-14H2,1H3/t18-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 414.62 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 100740716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).