1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea

C18H22N4O4S2 — CID 137453111

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea (PubChem CID 137453111) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea
• PubChem CID: 137453111
• Molecular Formula: C18H22N4O4S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.11
• IUPAC Name: 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea
• SMILES: CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2OCC4)CCC3)s1
• InChI: InChI=1S/C18H22N4O4S2/c1-18(2,24)16-20-9-13(27-16)28(19,25)22-17(23)21-14-12-5-3-4-10(12)8-11-6-7-26-15(11)14/h8-9,24H,3-7H2,1-2H3,(H3,19,21,22,23,25)
• InChIKey: JDPYUAJGNJJFFZ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 126.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea?

The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea (CID 137453111) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea.

What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea?

The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea is CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2OCC4)CCC3)s1.

What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea?

The InChIKey is JDPYUAJGNJJFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-18(2,24)16-20-9-13(27-16)28(19,25)22-17(23)21-14-12-5-3-4-10(12)8-11-6-7-26-15(11)14/h8-9,24H,3-7H2,1-2H3,(H3,19,21,22,23,25).

What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea?

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea has a molecular weight of 422.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea is sourced from PubChem (CID 137453111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).