methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

C20H20FN3O5S2 — CID 156795843

IUPACmethyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H20FN3O5S2/c1-20(2,3)29-19(27)23(4)17-14(18(26)28-5)22-16(30-17)15(25)12-10-24(31-21)13-9-7-6-8-11(12)13/h6-10H,1-5H3
InChIKeyDBSVNFQMBUYQBC-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.87
Rot. Bonds5

About methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 156795843) has the molecular formula C20H20FN3O5S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID156795843
Molecular FormulaC20H20FN3O5S2
Molecular Weight465.53 g/mol
Exact Mass465.08
IUPAC Namemethyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H20FN3O5S2/c1-20(2,3)29-19(27)23(4)17-14(18(26)28-5)22-16(30-17)15(25)12-10-24(31-21)13-9-7-6-8-11(12)13/h6-10H,1-5H3
InChIKeyDBSVNFQMBUYQBC-UHFFFAOYSA-N
XLogP4.87
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 156795843) is methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DBSVNFQMBUYQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S2/c1-20(2,3)29-19(27)23(4)17-14(18(26)28-5)22-16(30-17)15(25)12-10-24(31-21)13-9-7-6-8-11(12)13/h6-10H,1-5H3.
What are the key properties of methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluorosulfanylindole-3-carbonyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).