(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile

C18H10BrN3O2S2 — CID 92966959

IUPAC(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
SMILESN#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H10BrN3O2S2/c19-12-7-5-11(6-8-12)15-10-25-18(21-15)14(9-20)17-13-3-1-2-4-16(13)26(23,24)22-17/h1-8,10,14H/t14-/m0/s1
InChIKeyKZAXRKVOZCFFGH-AWEZNQCLSA-N
MW444.34 g/mol
LogP4.37
Rot. Bonds3

About (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile

(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile (PubChem CID 92966959) has the molecular formula C18H10BrN3O2S2 and a molecular weight of 444.34 g/mol. Its IUPAC name is (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
PubChem CID92966959
Molecular FormulaC18H10BrN3O2S2
Molecular Weight444.34 g/mol
Exact Mass442.94
IUPAC Name(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
SMILESN#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H10BrN3O2S2/c19-12-7-5-11(6-8-12)15-10-25-18(21-15)14(9-20)17-13-3-1-2-4-16(13)26(23,24)22-17/h1-8,10,14H/t14-/m0/s1
InChIKeyKZAXRKVOZCFFGH-AWEZNQCLSA-N
XLogP4.37
TPSA83.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 21230089
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
CID 58882164
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
CID 142841743
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 3520878
(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 4091222
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61338979

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The IUPAC name of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile (CID 92966959) is (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile.
What is the SMILES notation for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The canonical SMILES for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile is N#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The InChIKey is KZAXRKVOZCFFGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H10BrN3O2S2/c19-12-7-5-11(6-8-12)15-10-25-18(21-15)14(9-20)17-13-3-1-2-4-16(13)26(23,24)22-17/h1-8,10,14H/t14-/m0/s1.
What are the key properties of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile has a molecular weight of 444.34 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile is sourced from PubChem (CID 92966959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).