2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

C14H11N3O3S — CID 116690953

IUPAC2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Nc3nc4c(s3)CCC4)oc2c1
InChIInChI=1S/C14H11N3O3S/c18-12(19)7-4-5-8-10(6-7)20-13(15-8)17-14-16-9-2-1-3-11(9)21-14/h4-6H,1-3H2,(H,18,19)(H,15,16,17)
InChIKeyUDCBSKOMSMKUBB-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.21
Rot. Bonds3

About 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690953) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690953
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Nc3nc4c(s3)CCC4)oc2c1
InChIInChI=1S/C14H11N3O3S/c18-12(19)7-4-5-8-10(6-7)20-13(15-8)17-14-16-9-2-1-3-11(9)21-14/h4-6H,1-3H2,(H,18,19)(H,15,16,17)
InChIKeyUDCBSKOMSMKUBB-UHFFFAOYSA-N
XLogP3.21
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116690953) is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(Nc3nc4c(s3)CCC4)oc2c1.
What is the InChIKey of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UDCBSKOMSMKUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-12(19)7-4-5-8-10(6-7)20-13(15-8)17-14-16-9-2-1-3-11(9)21-14/h4-6H,1-3H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).