(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid

C21H16ClN3O2S — CID 44601517

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H16ClN3O2S/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/b14-11-
InChIKeyZVDIXTJKCNITLU-KAMYIIQDSA-N
MW409.90 g/mol
LogP5.46
Rot. Bonds5

About (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid

(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid (PubChem CID 44601517) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
PubChem CID44601517
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H16ClN3O2S/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/b14-11-
InChIKeyZVDIXTJKCNITLU-KAMYIIQDSA-N
XLogP5.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
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3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
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(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
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(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid (CID 44601517) is (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid is Cc1nn(-c2ccccc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid?
The InChIKey is ZVDIXTJKCNITLU-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/b14-11-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid?
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid has a molecular weight of 409.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 44601517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).