1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C21H20N4O2S — CID 122181825

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)no1
InChIInChI=1S/C21H20N4O2S/c1-21(2,3)17-12-18(25-27-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)28-19/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyGLUABSKEIYBSKT-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.89
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 122181825) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID122181825
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)no1
InChIInChI=1S/C21H20N4O2S/c1-21(2,3)17-12-18(25-27-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)28-19/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyGLUABSKEIYBSKT-UHFFFAOYSA-N
XLogP5.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

N-(5-tert-Butyl-isoxazol-3-yl)-N''-[4-(imidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
CID 24890060
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3147269
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 684682
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzothiazole-6-carboxamide
CID 2319352
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3000032
1-[4-(1-Benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 122181822
2-[2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42601207
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 2544451
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8882421
2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 25102510
2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 35999276
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]acetamide
CID 155810290

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 122181825) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)no1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is GLUABSKEIYBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-21(2,3)17-12-18(25-27-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)28-19/h4-12H,1-3H3,(H2,22,24,25,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 392.48 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 122181825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).