(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile

C24H15ClN2OS — CID 24773506

IUPAC(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H15ClN2OS/c25-17-11-5-4-10-16(17)20-21(22(28)15-8-2-1-3-9-15)24(20,14-26)23-27-18-12-6-7-13-19(18)29-23/h1-13,20-21H/t20-,21+,24+/m1/s1
InChIKeyDCTLBJDBMMPFHH-DPLHUUCSSA-N
MW414.92 g/mol
LogP6.01
Rot. Bonds4

About (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile

(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile (PubChem CID 24773506) has the molecular formula C24H15ClN2OS and a molecular weight of 414.92 g/mol. Its IUPAC name is (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
PubChem CID24773506
Molecular FormulaC24H15ClN2OS
Molecular Weight414.92 g/mol
Exact Mass414.06
IUPAC Name(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H15ClN2OS/c25-17-11-5-4-10-16(17)20-21(22(28)15-8-2-1-3-9-15)24(20,14-26)23-27-18-12-6-7-13-19(18)29-23/h1-13,20-21H/t20-,21+,24+/m1/s1
InChIKeyDCTLBJDBMMPFHH-DPLHUUCSSA-N
XLogP6.01
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 11371238
N-(1,3-benzothiazol-2-yl)-2,6-dichloro-N-(2,6-dichlorobenzoyl)benzamide
CID 4625786
2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
CID 175049298
1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
CID 102437419
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123918730
(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
CID 51796860
2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 136911806
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone
CID 14900592
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile (CID 24773506) is (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile is N#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl.
What is the InChIKey of (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile?
The InChIKey is DCTLBJDBMMPFHH-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H15ClN2OS/c25-17-11-5-4-10-16(17)20-21(22(28)15-8-2-1-3-9-15)24(20,14-26)23-27-18-12-6-7-13-19(18)29-23/h1-13,20-21H/t20-,21+,24+/m1/s1.
What are the key properties of (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile?
(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile has a molecular weight of 414.92 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 24773506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).