methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate

C16H18N2O4S2 — CID 95907167

IUPACmethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C16H18N2O4S2/c1-22-15(19)11-7-9-12(10-8-11)24(20,21)18-16-17-13-5-3-2-4-6-14(13)23-16/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyDJJWIWKFDUMRCN-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate

methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate (PubChem CID 95907167) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
PubChem CID95907167
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)CCCCC3)cc1
InChIInChI=1S/C16H18N2O4S2/c1-22-15(19)11-7-9-12(10-8-11)24(20,21)18-16-17-13-5-3-2-4-6-14(13)23-16/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyDJJWIWKFDUMRCN-UHFFFAOYSA-N
XLogP3.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate with MolForge

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Related Compounds

4-[(4-methoxyphenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611794
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)sulfamoyl]benzoate
CID 90625648
methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 112807953
4-(2-methoxyethylsulfamoyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43054170
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61073899
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201612
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,4-dimethylbenzenesulfonamide
CID 84569915
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
2,3,4,5,6-pentamethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201616
4-methoxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzenesulfonamide
CID 43593429

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate (CID 95907167) is methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2nc3c(s2)CCCCC3)cc1.
What is the InChIKey of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The InChIKey is DJJWIWKFDUMRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-22-15(19)11-7-9-12(10-8-11)24(20,21)18-16-17-13-5-3-2-4-6-14(13)23-16/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate has a molecular weight of 366.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 95907167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).