4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane

C8H11ClN2O2S3 — CID 61419635

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane
SMILESO=S(=O)(c1cnc(Cl)s1)N1CCCSCC1
InChIInChI=1S/C8H11ClN2O2S3/c9-8-10-6-7(15-8)16(12,13)11-2-1-4-14-5-3-11/h6H,1-5H2
InChIKeyMZLRLXSUZJMWQN-UHFFFAOYSA-N
MW298.84 g/mol
LogP1.92
Rot. Bonds2

About 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane

4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane (PubChem CID 61419635) has the molecular formula C8H11ClN2O2S3 and a molecular weight of 298.84 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane
PubChem CID61419635
Molecular FormulaC8H11ClN2O2S3
Molecular Weight298.84 g/mol
Exact Mass297.97
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane
SMILESO=S(=O)(c1cnc(Cl)s1)N1CCCSCC1
InChIInChI=1S/C8H11ClN2O2S3/c9-8-10-6-7(15-8)16(12,13)11-2-1-4-14-5-3-11/h6H,1-5H2
InChIKeyMZLRLXSUZJMWQN-UHFFFAOYSA-N
XLogP1.92
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3-thiazole
CID 61042545
(3S)-1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-3-ol
CID 107877932
2-[4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107216901
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazin-2-one
CID 43427528
[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine
CID 61423571
N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-3-yl]methanesulfonamide
CID 61047427
methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
CID 61047456
2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,3-thiazole
CID 43455811
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-3-methylsulfonylthiomorpholine
CID 66382849
4-(2-chloropyrimidin-5-yl)sulfonylthiomorpholine
CID 43456484
2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-8-oxa-2-azaspiro[4.5]decane
CID 114279255

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane (CID 61419635) is 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane is O=S(=O)(c1cnc(Cl)s1)N1CCCSCC1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane?
The InChIKey is MZLRLXSUZJMWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S3/c9-8-10-6-7(15-8)16(12,13)11-2-1-4-14-5-3-11/h6H,1-5H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane?
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane has a molecular weight of 298.84 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-thiazepane is sourced from PubChem (CID 61419635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).