methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate

C18H17N3O4S3 — CID 57476138

IUPACmethyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)C1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H17N3O4S3/c1-21(28(23,24)15-7-4-8-26-15)13-6-3-5-11-9-12(20-16(11)13)17-19-10-14(27-17)18(22)25-2/h3-9,14,20H,10H2,1-2H3
InChIKeyICSCYLFKPJINLG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate

methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 57476138) has the molecular formula C18H17N3O4S3 and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID57476138
Molecular FormulaC18H17N3O4S3
Molecular Weight435.55 g/mol
Exact Mass435.04
IUPAC Namemethyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)C1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H17N3O4S3/c1-21(28(23,24)15-7-4-8-26-15)13-6-3-5-11-9-12(20-16(11)13)17-19-10-14(27-17)18(22)25-2/h3-9,14,20H,10H2,1-2H3
InChIKeyICSCYLFKPJINLG-UHFFFAOYSA-N
XLogP3.09
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 57476138) is methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate is COC(=O)C1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is ICSCYLFKPJINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S3/c1-21(28(23,24)15-7-4-8-26-15)13-6-3-5-11-9-12(20-16(11)13)17-19-10-14(27-17)18(22)25-2/h3-9,14,20H,10H2,1-2H3.
What are the key properties of methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 57476138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).