2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

C38H17F4N5OS — CID 155645298

About 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645298) has the molecular formula C38H17F4N5OS and a molecular weight of 667.65 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155645298
• Molecular Formula: C38H17F4N5OS
• Molecular Weight: 667.65 g/mol
• Exact Mass: 667.11
• IUPAC Name: 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: [C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cn2)c(F)c1F
• InChI: InChI=1S/C38H17F4N5OS/c1-43-36-34(41)32(39)31(33(40)35(36)42)26-13-12-21(18-44-26)47-27-14-10-19(37-45-24-6-2-4-8-29(24)48-37)16-22(27)23-17-20(11-15-28(23)47)38-46-25-7-3-5-9-30(25)49-38/h2-18H
• InChIKey: NDFRNHRJSJCHNM-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 61.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645298) is 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is [C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cn2)c(F)c1F.

What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The InChIKey is NDFRNHRJSJCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H17F4N5OS/c1-43-36-34(41)32(39)31(33(40)35(36)42)26-13-12-21(18-44-26)47-27-14-10-19(37-45-24-6-2-4-8-29(24)48-37)16-22(27)23-17-20(11-15-28(23)47)38-46-25-7-3-5-9-30(25)49-38/h2-18H.

What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 667.65 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).