3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid

C26H25N5O4S — CID 24889894

IUPAC3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1
InChIInChI=1S/C26H25N5O4S/c1-26(2,3)21-13-22(30-35-21)29-24(34)27-17-8-6-16(7-9-17)18-14-31-19-10-4-15(5-11-23(32)33)12-20(19)36-25(31)28-18/h4,6-10,12-14H,5,11H2,1-3H3,(H,32,33)(H2,27,29,30,34)
InChIKeyVSGYDCXNJDAQFA-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.16
Rot. Bonds6

About 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid

3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid (PubChem CID 24889894) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid
PubChem CID24889894
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1
InChIInChI=1S/C26H25N5O4S/c1-26(2,3)21-13-22(30-35-21)29-24(34)27-17-8-6-16(7-9-17)18-14-31-19-10-4-15(5-11-23(32)33)12-20(19)36-25(31)28-18/h4,6-10,12-14H,5,11H2,1-3H3,(H,32,33)(H2,27,29,30,34)
InChIKeyVSGYDCXNJDAQFA-UHFFFAOYSA-N
XLogP6.16
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid (CID 24889894) is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1.
What is the InChIKey of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid?
The InChIKey is VSGYDCXNJDAQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-26(2,3)21-13-22(30-35-21)29-24(34)27-17-8-6-16(7-9-17)18-14-31-19-10-4-15(5-11-23(32)33)12-20(19)36-25(31)28-18/h4,6-10,12-14H,5,11H2,1-3H3,(H,32,33)(H2,27,29,30,34).
What are the key properties of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid?
3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]propanoic acid is sourced from PubChem (CID 24889894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).