1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H23N5O4S2 — CID 175994523

About 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 175994523) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 175994523
• Molecular Formula: C20H23N5O4S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.12
• IUPAC Name: 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: C[C@](O)(CO)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(c(C#N)c4c2CCC4)CCC3)s1
• InChI: InChI=1S/C20H23N5O4S2/c1-20(28,10-26)18-23-9-16(30-18)31(22,29)25-19(27)24-17-13-6-2-4-11(13)15(8-21)12-5-3-7-14(12)17/h9,26,28H,2-7,10H2,1H3,(H3,22,24,25,27,29)/t20-,31?/m0/s1
• InChIKey: SHCHLDNWQYITPA-MFYZJFEASA-N
• XLogP: 2.12
• TPSA: 161.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 175994523) is 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is C[C@](O)(CO)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(c(C#N)c4c2CCC4)CCC3)s1.

What is the InChIKey of 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is SHCHLDNWQYITPA-MFYZJFEASA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-20(28,10-26)18-23-9-16(30-18)31(22,29)25-19(27)24-17-13-6-2-4-11(13)15(8-21)12-5-3-7-14(12)17/h9,26,28H,2-7,10H2,1H3,(H3,22,24,25,27,29)/t20-,31?/m0/s1.

What are the key properties of 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 461.57 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 175994523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).