[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

C20H20FN3O3S2 — CID 129357899

IUPAC[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C20H20FN3O3S2/c1-14-18(28-20(22-14)24-9-4-5-10-24)19(25)23-11-8-17(29(26,27)13-12-23)15-6-2-3-7-16(15)21/h2-7,9-10,17H,8,11-13H2,1H3/t17-/m0/s1
InChIKeyXYDCTQRTGKUQLS-KRWDZBQOSA-N
MW433.53 g/mol
LogP3.38
Rot. Bonds3

About [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (PubChem CID 129357899) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
PubChem CID129357899
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C20H20FN3O3S2/c1-14-18(28-20(22-14)24-9-4-5-10-24)19(25)23-11-8-17(29(26,27)13-12-23)15-6-2-3-7-16(15)21/h2-7,9-10,17H,8,11-13H2,1H3/t17-/m0/s1
InChIKeyXYDCTQRTGKUQLS-KRWDZBQOSA-N
XLogP3.38
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)-morpholin-4-ylmethanone
CID 20889810
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 121162324
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 71792940
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104424
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (CID 129357899) is [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-n2cccc2)sc1C(=O)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is XYDCTQRTGKUQLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-14-18(28-20(22-14)24-9-4-5-10-24)19(25)23-11-8-17(29(26,27)13-12-23)15-6-2-3-7-16(15)21/h2-7,9-10,17H,8,11-13H2,1H3/t17-/m0/s1.
What are the key properties of [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 433.53 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 129357899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).