methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate

C15H15N3O5S2 — CID 90625648

IUPACmethyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-14(20)9-4-6-10(7-5-9)25(21,22)18-15-17-11-3-2-8-16-13(19)12(11)24-15/h4-7H,2-3,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyLXDDEWVOPZVRFJ-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate

methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate (PubChem CID 90625648) has the molecular formula C15H15N3O5S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate
PubChem CID90625648
Molecular FormulaC15H15N3O5S2
Molecular Weight381.44 g/mol
Exact Mass381.05
IUPAC Namemethyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-14(20)9-4-6-10(7-5-9)25(21,22)18-15-17-11-3-2-8-16-13(19)12(11)24-15/h4-7H,2-3,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyLXDDEWVOPZVRFJ-UHFFFAOYSA-N
XLogP1.41
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625638
3,4-dimethoxy-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625591
4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625668
3,4-dimethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625600
4-methoxy-3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625592
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90625674
2,4-dimethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625598
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-1-sulfonamide
CID 90625661
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyran-3-carboxamide
CID 90625440
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate (CID 90625648) is methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1.
What is the InChIKey of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate?
The InChIKey is LXDDEWVOPZVRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S2/c1-23-14(20)9-4-6-10(7-5-9)25(21,22)18-15-17-11-3-2-8-16-13(19)12(11)24-15/h4-7H,2-3,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate?
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate has a molecular weight of 381.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 90625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).