2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole

C38H21N5S3 — CID 155366244

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc2c1
InChIInChI=1S/C38H21N5S3/c1-4-10-32-27(7-1)40-36(44-32)22-13-16-30-25(19-22)26-20-23(37-41-28-8-2-5-11-33(28)45-37)14-17-31(26)43(30)35-18-15-24(21-39-35)38-42-29-9-3-6-12-34(29)46-38/h1-21H
InChIKeyVSTKVRDPTZRKRT-UHFFFAOYSA-N
MW643.82 g/mol
LogP11.01
Rot. Bonds4

About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole (PubChem CID 155366244) has the molecular formula C38H21N5S3 and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
PubChem CID155366244
Molecular FormulaC38H21N5S3
Molecular Weight643.82 g/mol
Exact Mass643.10
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc2c1
InChIInChI=1S/C38H21N5S3/c1-4-10-32-27(7-1)40-36(44-32)22-13-16-30-25(19-22)26-20-23(37-41-28-8-2-5-11-33(28)45-37)14-17-31(26)43(30)35-18-15-24(21-39-35)38-42-29-9-3-6-12-34(29)46-38/h1-21H
InChIKeyVSTKVRDPTZRKRT-UHFFFAOYSA-N
XLogP11.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole (CID 155366244) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole is c1ccc2sc(-c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The InChIKey is VSTKVRDPTZRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5S3/c1-4-10-32-27(7-1)40-36(44-32)22-13-16-30-25(19-22)26-20-23(37-41-28-8-2-5-11-33(28)45-37)14-17-31(26)43(30)35-18-15-24(21-39-35)38-42-29-9-3-6-12-34(29)46-38/h1-21H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole has a molecular weight of 643.82 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 155366244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).