(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile

C22H13ClN2OS2 — CID 24773509

IUPAC(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClN2OS2/c23-14-9-7-13(8-10-14)18-19(20(26)17-6-3-11-27-17)22(18,12-24)21-25-15-4-1-2-5-16(15)28-21/h1-11,18-19H/t18-,19+,22+/m1/s1
InChIKeyNOLZJYCKHAUTRP-DXIQSLLYSA-N
MW420.95 g/mol
LogP6.07
Rot. Bonds4

About (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile

(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile (PubChem CID 24773509) has the molecular formula C22H13ClN2OS2 and a molecular weight of 420.95 g/mol. Its IUPAC name is (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
PubChem CID24773509
Molecular FormulaC22H13ClN2OS2
Molecular Weight420.95 g/mol
Exact Mass420.02
IUPAC Name(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClN2OS2/c23-14-9-7-13(8-10-14)18-19(20(26)17-6-3-11-27-17)22(18,12-24)21-25-15-4-1-2-5-16(15)28-21/h1-11,18-19H/t18-,19+,22+/m1/s1
InChIKeyNOLZJYCKHAUTRP-DXIQSLLYSA-N
XLogP6.07
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.95
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
CID 24773506
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478077
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664
N-(1,3-benzothiazol-2-yl)-N-ethylthiophene-2-carboxamide
CID 43022086
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
CID 102437419
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile (CID 24773509) is (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile is N#C[C@@]1(c2nc3ccccc3s2)[C@H](C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The InChIKey is NOLZJYCKHAUTRP-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H13ClN2OS2/c23-14-9-7-13(8-10-14)18-19(20(26)17-6-3-11-27-17)22(18,12-24)21-25-15-4-1-2-5-16(15)28-21/h1-11,18-19H/t18-,19+,22+/m1/s1.
What are the key properties of (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile?
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile has a molecular weight of 420.95 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 24773509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).