[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C21H17N5O4S — CID 67044437

IUPAC[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-25(20(28)29)19-23-15-7-6-12(10-16(15)24-19)21(30)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,30H,11H2,1H3,(H,23,24)(H,28,29)
InChIKeyGCWAIEGRKGGCQM-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.98
Rot. Bonds4

About [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044437) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044437
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-25(20(28)29)19-23-15-7-6-12(10-16(15)24-19)21(30)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,30H,11H2,1H3,(H,23,24)(H,28,29)
InChIKeyGCWAIEGRKGGCQM-UHFFFAOYSA-N
XLogP2.98
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044437) is [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1.
What is the InChIKey of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is GCWAIEGRKGGCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-25(20(28)29)19-23-15-7-6-12(10-16(15)24-19)21(30)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,30H,11H2,1H3,(H,23,24)(H,28,29).
What are the key properties of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 435.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).