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

C24H21N5O4S — CID 24890231

IUPAC2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)cc2)no1
InChIInChI=1S/C24H21N5O4S/c1-24(2,3)19-11-20(28-33-19)27-22(32)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(21(30)31)10-18(17)34-23(29)26-16/h4-12H,1-3H3,(H,30,31)(H2,25,27,28,32)
InChIKeyWCKIQBNFMHWBGG-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.84
Rot. Bonds4

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

2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 24890231) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID24890231
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)cc2)no1
InChIInChI=1S/C24H21N5O4S/c1-24(2,3)19-11-20(28-33-19)27-22(32)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(21(30)31)10-18(17)34-23(29)26-16/h4-12H,1-3H3,(H,30,31)(H2,25,27,28,32)
InChIKeyWCKIQBNFMHWBGG-UHFFFAOYSA-N
XLogP5.84
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 24890231) is 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)cc2)no1.
What is the InChIKey of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is WCKIQBNFMHWBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-24(2,3)19-11-20(28-33-19)27-22(32)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(21(30)31)10-18(17)34-23(29)26-16/h4-12H,1-3H3,(H,30,31)(H2,25,27,28,32).
What are the key properties of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 24890231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).