methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate

C10H15N3O4S3 — CID 146092473

IUPACmethyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate
SMILESCOC(=O)C1CSCCN(c2ncc(S(N)(=O)=O)s2)C1
InChIInChI=1S/C10H15N3O4S3/c1-17-9(14)7-5-13(2-3-18-6-7)10-12-4-8(19-10)20(11,15)16/h4,7H,2-3,5-6H2,1H3,(H2,11,15,16)
InChIKeyJMSYVAMXEGCIGM-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.13
Rot. Bonds3

About methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate

methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate (PubChem CID 146092473) has the molecular formula C10H15N3O4S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate
PubChem CID146092473
Molecular FormulaC10H15N3O4S3
Molecular Weight337.45 g/mol
Exact Mass337.02
IUPAC Namemethyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate
SMILESCOC(=O)C1CSCCN(c2ncc(S(N)(=O)=O)s2)C1
InChIInChI=1S/C10H15N3O4S3/c1-17-9(14)7-5-13(2-3-18-6-7)10-12-4-8(19-10)20(11,15)16/h4,7H,2-3,5-6H2,1H3,(H2,11,15,16)
InChIKeyJMSYVAMXEGCIGM-UHFFFAOYSA-N
XLogP0.13
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate?
The IUPAC name of methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate (CID 146092473) is methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate.
What is the SMILES notation for methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate?
The canonical SMILES for methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate is COC(=O)C1CSCCN(c2ncc(S(N)(=O)=O)s2)C1.
What is the InChIKey of methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate?
The InChIKey is JMSYVAMXEGCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S3/c1-17-9(14)7-5-13(2-3-18-6-7)10-12-4-8(19-10)20(11,15)16/h4,7H,2-3,5-6H2,1H3,(H2,11,15,16).
What are the key properties of methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate?
methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-sulfamoyl-1,3-thiazol-2-yl)-1,4-thiazepane-6-carboxylate is sourced from PubChem (CID 146092473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).