(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

C34H28N4O5S2 — CID 118530806

IUPAC(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1cc(C2CC(c3ccc(/C=C(\C#N)C(=O)O)s3)=NN2c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H28N4O5S2/c1-19-5-11-25-31(13-19)45-33(36-25)20-6-8-23(9-7-20)38-27(21-15-28(41-2)32(43-4)29(16-21)42-3)17-26(37-38)30-12-10-24(44-30)14-22(18-35)34(39)40/h5-16,27H,17H2,1-4H3,(H,39,40)/b22-14+
InChIKeyRLXULHCGPQQOKK-HYARGMPZSA-N
MW636.76 g/mol
LogP7.71
Rot. Bonds9

About (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 118530806) has the molecular formula C34H28N4O5S2 and a molecular weight of 636.76 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID118530806
Molecular FormulaC34H28N4O5S2
Molecular Weight636.76 g/mol
Exact Mass636.15
IUPAC Name(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1cc(C2CC(c3ccc(/C=C(\C#N)C(=O)O)s3)=NN2c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H28N4O5S2/c1-19-5-11-25-31(13-19)45-33(36-25)20-6-8-23(9-7-20)38-27(21-15-28(41-2)32(43-4)29(16-21)42-3)17-26(37-38)30-12-10-24(44-30)14-22(18-35)34(39)40/h5-16,27H,17H2,1-4H3,(H,39,40)/b22-14+
InChIKeyRLXULHCGPQQOKK-HYARGMPZSA-N
XLogP7.71
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 118530806) is (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is COc1cc(C2CC(c3ccc(/C=C(\C#N)C(=O)O)s3)=NN2c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RLXULHCGPQQOKK-HYARGMPZSA-N. The full InChI is InChI=1S/C34H28N4O5S2/c1-19-5-11-25-31(13-19)45-33(36-25)20-6-8-23(9-7-20)38-27(21-15-28(41-2)32(43-4)29(16-21)42-3)17-26(37-38)30-12-10-24(44-30)14-22(18-35)34(39)40/h5-16,27H,17H2,1-4H3,(H,39,40)/b22-14+.
What are the key properties of (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 636.76 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118530806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).