(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate

C19H19ClN3O2S- — CID 8862904

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C19H20ClN3O2S/c1-11(2)10-23-18(20)14(12(3)22-23)8-13(9-17(24)25)19-21-15-6-4-5-7-16(15)26-19/h4-8,11H,9-10H2,1-3H3,(H,24,25)/p-1/b13-8+
InChIKeyVWGBFVCNTIMPAE-MDWZMJQESA-M
MW388.90 g/mol
LogP3.79
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate

(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate (PubChem CID 8862904) has the molecular formula C19H19ClN3O2S- and a molecular weight of 388.90 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate
PubChem CID8862904
Molecular FormulaC19H19ClN3O2S-
Molecular Weight388.90 g/mol
Exact Mass388.09
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C19H20ClN3O2S/c1-11(2)10-23-18(20)14(12(3)22-23)8-13(9-17(24)25)19-21-15-6-4-5-7-16(15)26-19/h4-8,11H,9-10H2,1-3H3,(H,24,25)/p-1/b13-8+
InChIKeyVWGBFVCNTIMPAE-MDWZMJQESA-M
XLogP3.79
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate (CID 8862904) is (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate is Cc1nn(CC(C)C)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate?
The InChIKey is VWGBFVCNTIMPAE-MDWZMJQESA-M. The full InChI is InChI=1S/C19H20ClN3O2S/c1-11(2)10-23-18(20)14(12(3)22-23)8-13(9-17(24)25)19-21-15-6-4-5-7-16(15)26-19/h4-8,11H,9-10H2,1-3H3,(H,24,25)/p-1/b13-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate has a molecular weight of 388.90 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]but-3-enoate is sourced from PubChem (CID 8862904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).