methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C21H17N5O4S — CID 68812684

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-30-20(28)25-19-23-15-7-6-12(10-16(15)24-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,29H,11H2,1H3,(H2,23,24,25,28)
InChIKeyMWXROFUCHQSRRT-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.05
Rot. Bonds4

About methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 68812684) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID68812684
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-30-20(28)25-19-23-15-7-6-12(10-16(15)24-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,29H,11H2,1H3,(H2,23,24,25,28)
InChIKeyMWXROFUCHQSRRT-UHFFFAOYSA-N
XLogP3.05
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 68812684) is methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MWXROFUCHQSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-30-20(28)25-19-23-15-7-6-12(10-16(15)24-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-22-8-9-31-17/h2-10,29H,11H2,1H3,(H2,23,24,25,28).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 435.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 68812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).