1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea

C20H19N5O5S2 — CID 72596586

IUPAC1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESCC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Nc3ccc4c(c3)S(=O)(=O)NC4=O)s2)o1
InChIInChI=1S/C20H19N5O5S2/c1-20(2,3)15-10-21-16(30-15)7-5-12-9-22-19(31-12)24-18(27)23-11-4-6-13-14(8-11)32(28,29)25-17(13)26/h4-10H,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyRSXRYPJPBJWCSG-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.68
Rot. Bonds4

About 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea

1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (PubChem CID 72596586) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
PubChem CID72596586
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC Name1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESCC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Nc3ccc4c(c3)S(=O)(=O)NC4=O)s2)o1
InChIInChI=1S/C20H19N5O5S2/c1-20(2,3)15-10-21-16(30-15)7-5-12-9-22-19(31-12)24-18(27)23-11-4-6-13-14(8-11)32(28,29)25-17(13)26/h4-10H,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyRSXRYPJPBJWCSG-UHFFFAOYSA-N
XLogP3.68
TPSA143.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(4-cyanophenyl)urea
CID 72596577
1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-pyridin-2-ylurea
CID 59921739
1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-pyridin-2-ylurea
CID 72596573
N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
CID 57313431
1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 59921783
N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-piperazin-1-ylacetamide
CID 54167423
N-[5-[(Z)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 59921767
3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea
CID 54565840
5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-N-pyridin-3-yl-1,3-thiazol-2-amine
CID 72596590
5-[(Z)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 59921760
2-[(E)-2-(2-bromo-1,3-thiazol-5-yl)ethenyl]-5-tert-butyl-1,3-oxazole
CID 22731087
1-(6-morpholin-4-yl-3-pyridinyl)-3-[5-[2-(5-trimethylsilyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]urea
CID 72967728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (CID 72596586) is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is CC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Nc3ccc4c(c3)S(=O)(=O)NC4=O)s2)o1.
What is the InChIKey of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The InChIKey is RSXRYPJPBJWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-20(2,3)15-10-21-16(30-15)7-5-12-9-22-19(31-12)24-18(27)23-11-4-6-13-14(8-11)32(28,29)25-17(13)26/h4-10H,1-3H3,(H,25,26)(H2,22,23,24,27).
What are the key properties of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea has a molecular weight of 473.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is sourced from PubChem (CID 72596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).