1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea

C20H26N4O4S2 — CID 146611497

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea
SMILESCN1C=C(S(N)(=O)=NC(=O)Nc2cc3c(c4c2CCC4=O)CCC3)SC1C(C)(C)O
InChIInChI=1S/C20H26N4O4S2/c1-20(2,27)18-24(3)10-16(29-18)30(21,28)23-19(26)22-14-9-11-5-4-6-12(11)17-13(14)7-8-15(17)25/h9-10,18,27H,4-8H2,1-3H3,(H3,21,22,23,26,28)
InChIKeyGQVTUNWWKPZMAZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.75
Rot. Bonds3

About 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea

1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea (PubChem CID 146611497) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea
PubChem CID146611497
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea
SMILESCN1C=C(S(N)(=O)=NC(=O)Nc2cc3c(c4c2CCC4=O)CCC3)SC1C(C)(C)O
InChIInChI=1S/C20H26N4O4S2/c1-20(2,27)18-24(3)10-16(29-18)30(21,28)23-19(26)22-14-9-11-5-4-6-12(11)17-13(14)7-8-15(17)25/h9-10,18,27H,4-8H2,1-3H3,(H3,21,22,23,26,28)
InChIKeyGQVTUNWWKPZMAZ-UHFFFAOYSA-N
XLogP2.75
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea (CID 146611497) is 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea is CN1C=C(S(N)(=O)=NC(=O)Nc2cc3c(c4c2CCC4=O)CCC3)SC1C(C)(C)O.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea?
The InChIKey is GQVTUNWWKPZMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-20(2,27)18-24(3)10-16(29-18)30(21,28)23-19(26)22-14-9-11-5-4-6-12(11)17-13(14)7-8-15(17)25/h9-10,18,27H,4-8H2,1-3H3,(H3,21,22,23,26,28).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea?
1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea has a molecular weight of 450.59 g/mol, XLogP of 2.75, 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)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea is sourced from PubChem (CID 146611497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).