(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C19H18N4O2S — CID 129283003

IUPAC(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCNC(=O)c1nc2c(s1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H18N4O2S/c1-20-18(25)19-22-15-14(26-19)7-6-12(17(15)24)16-11-5-3-2-4-10(11)13-8-21-9-23(13)16/h2-5,8-9,12,16-17,24H,6-7H2,1H3,(H,20,25)/t12-,16+,17+/m0/s1
InChIKeyRKOXXZCLOUTRTE-JCURWCKSSA-N
MW366.45 g/mol
LogP2.57
Rot. Bonds2

About (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 129283003) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID129283003
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCNC(=O)c1nc2c(s1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H18N4O2S/c1-20-18(25)19-22-15-14(26-19)7-6-12(17(15)24)16-11-5-3-2-4-10(11)13-8-21-9-23(13)16/h2-5,8-9,12,16-17,24H,6-7H2,1H3,(H,20,25)/t12-,16+,17+/m0/s1
InChIKeyRKOXXZCLOUTRTE-JCURWCKSSA-N
XLogP2.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 129283003) is (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is CNC(=O)c1nc2c(s1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is RKOXXZCLOUTRTE-JCURWCKSSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-20-18(25)19-22-15-14(26-19)7-6-12(17(15)24)16-11-5-3-2-4-10(11)13-8-21-9-23(13)16/h2-5,8-9,12,16-17,24H,6-7H2,1H3,(H,20,25)/t12-,16+,17+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 129283003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).