2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol

C20H16N4OS — CID 135659257

IUPAC2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
SMILESOc1nc(N[C@@H]2C[C@H]2c2ccccc2)sc1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C20H16N4OS/c25-19-17(9-13-11-22-18-14(13)7-4-8-21-18)26-20(24-19)23-16-10-15(16)12-5-2-1-3-6-12/h1-9,11,15-16,25H,10H2,(H,23,24)/b13-9+/t15-,16+/m0/s1
InChIKeyRQSGPZSPNLJSDR-FKZVYCBESA-N
MW360.44 g/mol
LogP4.47
Rot. Bonds4

About 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol

2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol (PubChem CID 135659257) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
PubChem CID135659257
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
SMILESOc1nc(N[C@@H]2C[C@H]2c2ccccc2)sc1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C20H16N4OS/c25-19-17(9-13-11-22-18-14(13)7-4-8-21-18)26-20(24-19)23-16-10-15(16)12-5-2-1-3-6-12/h1-9,11,15-16,25H,10H2,(H,23,24)/b13-9+/t15-,16+/m0/s1
InChIKeyRQSGPZSPNLJSDR-FKZVYCBESA-N
XLogP4.47
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol?
The IUPAC name of 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol (CID 135659257) is 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol.
What is the SMILES notation for 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol?
The canonical SMILES for 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol is Oc1nc(N[C@@H]2C[C@H]2c2ccccc2)sc1/C=C1\C=Nc2ncccc21.
What is the InChIKey of 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol?
The InChIKey is RQSGPZSPNLJSDR-FKZVYCBESA-N. The full InChI is InChI=1S/C20H16N4OS/c25-19-17(9-13-11-22-18-14(13)7-4-8-21-18)26-20(24-19)23-16-10-15(16)12-5-2-1-3-6-12/h1-9,11,15-16,25H,10H2,(H,23,24)/b13-9+/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol?
2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol has a molecular weight of 360.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 135659257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).