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

C21H17N5O4S — CID 90853464

IUPAC[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-22-20(28)30-19-24-15-7-6-12(10-16(15)25-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-23-8-9-31-17/h2-10,29H,11H2,1H3,(H,22,28)(H,24,25)
InChIKeyBWDKFXUAMSUYCR-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.59
Rot. Bonds4

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

[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate (PubChem CID 90853464) 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] N-methylcarbamate.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
PubChem CID90853464
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] N-methylcarbamate
SMILESCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)cc2[nH]1
InChIInChI=1S/C21H17N5O4S/c1-22-20(28)30-19-24-15-7-6-12(10-16(15)25-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-23-8-9-31-17/h2-10,29H,11H2,1H3,(H,22,28)(H,24,25)
InChIKeyBWDKFXUAMSUYCR-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11495760
Mek-IN-1
CID 11510198
methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11518006
methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11532304
methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11532746
methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11533807
methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11598213
methyl N-[6-[1-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11634027
methyl N-[6-[2-[1-(4-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11670240
methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11690604
methyl N-[6-[2-(cyclopentylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11718713

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] N-methylcarbamate?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate (CID 90853464) is [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate is CNC(=O)Oc1nc2ccc(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] N-methylcarbamate?
The InChIKey is BWDKFXUAMSUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-22-20(28)30-19-24-15-7-6-12(10-16(15)25-19)21(29)14-5-3-2-4-13(14)18(27)26(21)11-17-23-8-9-31-17/h2-10,29H,11H2,1H3,(H,22,28)(H,24,25).
What are the key properties of [6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
[6-[1-hydroxy-3-oxo-2-(1,3-thiazol-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate has a molecular weight of 435.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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] N-methylcarbamate is sourced from PubChem (CID 90853464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).