1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile

C32H21N3OS2 — CID 102437419

IUPAC1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
SMILESN#CC1(c2nc3ccccc3s2)C(=O)C(c2nc3ccccc3s2)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H21N3OS2/c33-19-32(31-35-23-16-8-10-18-25(23)38-31)28(21-13-5-2-6-14-21)26(20-11-3-1-4-12-20)27(29(32)36)30-34-22-15-7-9-17-24(22)37-30/h1-18,26-28H
InChIKeyVLHDCFPVBYLVKD-UHFFFAOYSA-N
MW527.67 g/mol
LogP7.60
Rot. Bonds4

About 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile

1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile (PubChem CID 102437419) has the molecular formula C32H21N3OS2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
PubChem CID102437419
Molecular FormulaC32H21N3OS2
Molecular Weight527.67 g/mol
Exact Mass527.11
IUPAC Name1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
SMILESN#CC1(c2nc3ccccc3s2)C(=O)C(c2nc3ccccc3s2)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H21N3OS2/c33-19-32(31-35-23-16-8-10-18-25(23)38-31)28(21-13-5-2-6-14-21)26(20-11-3-1-4-12-20)27(29(32)36)30-34-22-15-7-9-17-24(22)37-30/h1-18,26-28H
InChIKeyVLHDCFPVBYLVKD-UHFFFAOYSA-N
XLogP7.60
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374
(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile
CID 102260228
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
CID 24773506
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one
CID 102287452
4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
CID 88599496
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 98388884

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile?
The IUPAC name of 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile (CID 102437419) is 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile?
The canonical SMILES for 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile is N#CC1(c2nc3ccccc3s2)C(=O)C(c2nc3ccccc3s2)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile?
The InChIKey is VLHDCFPVBYLVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3OS2/c33-19-32(31-35-23-16-8-10-18-25(23)38-31)28(21-13-5-2-6-14-21)26(20-11-3-1-4-12-20)27(29(32)36)30-34-22-15-7-9-17-24(22)37-30/h1-18,26-28H.
What are the key properties of 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile?
1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile has a molecular weight of 527.67 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile is sourced from PubChem (CID 102437419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).