(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol

C27H19FN6OS — CID 58665972

IUPAC(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol
SMILES[C-]#[N+]CC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6OS/c1-29-11-10-23(35)27-32-21-8-4-17(12-24(21)36-27)22-14-30-25-9-5-18(15-34(22)25)20-13-31-33-26(20)16-2-6-19(28)7-3-16/h2-9,12-15,23,35H,10-11H2,(H,31,33)/t23-/m0/s1
InChIKeyLFTCUYSANUEJOA-QHCPKHFHSA-N
MW494.56 g/mol
LogP6.15
Rot. Bonds6

About (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol

(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol (PubChem CID 58665972) has the molecular formula C27H19FN6OS and a molecular weight of 494.56 g/mol. Its IUPAC name is (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol
PubChem CID58665972
Molecular FormulaC27H19FN6OS
Molecular Weight494.56 g/mol
Exact Mass494.13
IUPAC Name(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol
SMILES[C-]#[N+]CC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6OS/c1-29-11-10-23(35)27-32-21-8-4-17(12-24(21)36-27)22-14-30-25-9-5-18(15-34(22)25)20-13-31-33-26(20)16-2-6-19(28)7-3-16/h2-9,12-15,23,35H,10-11H2,(H,31,33)/t23-/m0/s1
InChIKeyLFTCUYSANUEJOA-QHCPKHFHSA-N
XLogP6.15
TPSA83.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol?
The IUPAC name of (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol (CID 58665972) is (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol.
What is the SMILES notation for (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol?
The canonical SMILES for (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol is [C-]#[N+]CC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol?
The InChIKey is LFTCUYSANUEJOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H19FN6OS/c1-29-11-10-23(35)27-32-21-8-4-17(12-24(21)36-27)22-14-30-25-9-5-18(15-34(22)25)20-13-31-33-26(20)16-2-6-19(28)7-3-16/h2-9,12-15,23,35H,10-11H2,(H,31,33)/t23-/m0/s1.
What are the key properties of (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol?
(1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol has a molecular weight of 494.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-3-isocyanopropan-1-ol is sourced from PubChem (CID 58665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).