3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one

C21H22N4O2S — CID 135949620

IUPAC3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\Nc1nc(O)c(C3=c4ccccc4=NC3=O)s1)C2
InChIInChI=1S/C21H22N4O2S/c1-20(2)11-8-9-21(20,3)14(10-11)24-25-19-23-18(27)16(28-19)15-12-6-4-5-7-13(12)22-17(15)26/h4-7,11,27H,8-10H2,1-3H3,(H,23,25)/b24-14-/t11-,21+/m0/s1
InChIKeyXYTDNJJKCGHXDK-GEAIXBKNSA-N
MW394.50 g/mol
LogP2.82
Rot. Bonds3

About 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one

3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135949620) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one
PubChem CID135949620
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\Nc1nc(O)c(C3=c4ccccc4=NC3=O)s1)C2
InChIInChI=1S/C21H22N4O2S/c1-20(2)11-8-9-21(20,3)14(10-11)24-25-19-23-18(27)16(28-19)15-12-6-4-5-7-13(12)22-17(15)26/h4-7,11,27H,8-10H2,1-3H3,(H,23,25)/b24-14-/t11-,21+/m0/s1
InChIKeyXYTDNJJKCGHXDK-GEAIXBKNSA-N
XLogP2.82
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one with MolForge

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Related Compounds

2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
CID 23327836
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 129439367
3-[4-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]indol-2-one
CID 137296054
3-[4-hydroxy-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-1,3-thiazol-5-yl]indol-2-one
CID 135424873
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 23327830
2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
CID 23327882
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
5-chloro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 9370981

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one (CID 135949620) is 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one is CC1(C)[C@H]2CC[C@]1(C)/C(=N\Nc1nc(O)c(C3=c4ccccc4=NC3=O)s1)C2.
What is the InChIKey of 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is XYTDNJJKCGHXDK-GEAIXBKNSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-20(2)11-8-9-21(20,3)14(10-11)24-25-19-23-18(27)16(28-19)15-12-6-4-5-7-13(12)22-17(15)26/h4-7,11,27H,8-10H2,1-3H3,(H,23,25)/b24-14-/t11-,21+/m0/s1.
What are the key properties of 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one?
3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 394.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135949620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).