(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

C14H8ClN3OS2 — CID 95573005

IUPAC(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1ncc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)s1
InChIInChI=1S/C14H8ClN3OS2/c1-7-17-6-12(20-7)13(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m1/s1
InChIKeyBUELBKBTAYJTJR-SECBINFHSA-N
MW333.83 g/mol
LogP4.20
Rot. Bonds3

About (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (PubChem CID 95573005) has the molecular formula C14H8ClN3OS2 and a molecular weight of 333.83 g/mol. Its IUPAC name is (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
PubChem CID95573005
Molecular FormulaC14H8ClN3OS2
Molecular Weight333.83 g/mol
Exact Mass332.98
IUPAC Name(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1ncc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)s1
InChIInChI=1S/C14H8ClN3OS2/c1-7-17-6-12(20-7)13(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m1/s1
InChIKeyBUELBKBTAYJTJR-SECBINFHSA-N
XLogP4.20
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (CID 95573005) is (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is Cc1ncc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)s1.
What is the InChIKey of (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The InChIKey is BUELBKBTAYJTJR-SECBINFHSA-N. The full InChI is InChI=1S/C14H8ClN3OS2/c1-7-17-6-12(20-7)13(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile has a molecular weight of 333.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 95573005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).