methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate

C17H18N2O4S2 — CID 99715732

IUPACmethyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
InChIInChI=1S/C17H18N2O4S2/c1-23-16(20)15-17(24-9-18-15)25(21,22)19-13-8-11-6-2-4-10-5-3-7-12(13)14(10)11/h3,5,7,9,11,13,19H,2,4,6,8H2,1H3/t11-,13-/m0/s1
InChIKeyRHPMRRLJDGHEIL-AAEUAGOBSA-N
MW378.48 g/mol
LogP2.77
Rot. Bonds4

About methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate

methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate (PubChem CID 99715732) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate
PubChem CID99715732
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Namemethyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32
InChIInChI=1S/C17H18N2O4S2/c1-23-16(20)15-17(24-9-18-15)25(21,22)19-13-8-11-6-2-4-10-5-3-7-12(13)14(10)11/h3,5,7,9,11,13,19H,2,4,6,8H2,1H3/t11-,13-/m0/s1
InChIKeyRHPMRRLJDGHEIL-AAEUAGOBSA-N
XLogP2.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-methoxycyclobutyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 113451667
methyl 5-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120875277
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024207
methyl 5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 104773158
1-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[[(1R,3S)-3-hydroxycyclopentyl]methyl]urea
CID 99792986
4-methyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-1,3-thiazole-5-sulfonamide
CID 60724039
methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
CID 113451637
methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 104952560
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]thiophene-2-carboxylate
CID 120722107
methyl 5-[(2-ethoxy-2-methylpropyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 114940685

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate (CID 99715732) is methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32.
What is the InChIKey of methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RHPMRRLJDGHEIL-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-23-16(20)15-17(24-9-18-15)25(21,22)19-13-8-11-6-2-4-10-5-3-7-12(13)14(10)11/h3,5,7,9,11,13,19H,2,4,6,8H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate?
methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S,3aS)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]sulfamoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99715732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).