2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid

C15H14N4O3S — CID 155083829

IUPAC2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)COCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H14N4O3S/c1-19-11-3-2-8(13(20)21)6-10(11)16-14(19)18-15-17-9-4-5-22-7-12(9)23-15/h2-3,6H,4-5,7H2,1H3,(H,20,21)(H,16,17,18)
InChIKeySICIUVIJWIMDKP-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.54
Rot. Bonds3

About 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid

2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083829) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083829
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)COCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H14N4O3S/c1-19-11-3-2-8(13(20)21)6-10(11)16-14(19)18-15-17-9-4-5-22-7-12(9)23-15/h2-3,6H,4-5,7H2,1H3,(H,20,21)(H,16,17,18)
InChIKeySICIUVIJWIMDKP-UHFFFAOYSA-N
XLogP2.54
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid (CID 155083829) is 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3c(s2)COCC3)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is SICIUVIJWIMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-19-11-3-2-8(13(20)21)6-10(11)16-14(19)18-15-17-9-4-5-22-7-12(9)23-15/h2-3,6H,4-5,7H2,1H3,(H,20,21)(H,16,17,18).
What are the key properties of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid?
2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).