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

C20H15N5O4S — CID 67162534

IUPAC[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C20H15N5O4S/c26-17-12-3-1-2-4-13(12)20(29,25(17)10-16-21-7-8-30-16)11-5-6-14-15(9-11)23-18(22-14)24-19(27)28/h1-9,29H,10H2,(H,27,28)(H2,22,23,24)
InChIKeyDZNHUPJZXWEUMB-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.96
Rot. Bonds4

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

[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67162534) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67162534
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C20H15N5O4S/c26-17-12-3-1-2-4-13(12)20(29,25(17)10-16-21-7-8-30-16)11-5-6-14-15(9-11)23-18(22-14)24-19(27)28/h1-9,29H,10H2,(H,27,28)(H2,22,23,24)
InChIKeyDZNHUPJZXWEUMB-UHFFFAOYSA-N
XLogP2.96
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.96
H-Bond Donors ≤ 54
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]carbamic acid?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67162534) is [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic 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]carbamic acid?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(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]carbamic acid?
The InChIKey is DZNHUPJZXWEUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-17-12-3-1-2-4-13(12)20(29,25(17)10-16-21-7-8-30-16)11-5-6-14-15(9-11)23-18(22-14)24-19(27)28/h1-9,29H,10H2,(H,27,28)(H2,22,23,24).
What are the key properties of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 421.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 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]carbamic acid is sourced from PubChem (CID 67162534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).