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

C35H24N2O2S2 — CID 123881436

IUPAC2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6cc(C)ccc6s5)cc4)cc3C=C(C#N)C(=O)O)s2)cc1
InChIInChI=1S/C35H24N2O2S2/c1-21-3-6-24(7-4-21)31-15-16-32(40-31)29-13-12-26(18-27(29)19-28(20-36)35(38)39)23-8-10-25(11-9-23)34-37-30-17-22(2)5-14-33(30)41-34/h3-19H,1-2H3,(H,38,39)
InChIKeyYKUPSMRBSWZLLS-UHFFFAOYSA-N
MW568.72 g/mol
LogP9.63
Rot. Bonds6

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

2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 123881436) has the molecular formula C35H24N2O2S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID123881436
Molecular FormulaC35H24N2O2S2
Molecular Weight568.72 g/mol
Exact Mass568.13
IUPAC Name2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6cc(C)ccc6s5)cc4)cc3C=C(C#N)C(=O)O)s2)cc1
InChIInChI=1S/C35H24N2O2S2/c1-21-3-6-24(7-4-21)31-15-16-32(40-31)29-13-12-26(18-27(29)19-28(20-36)35(38)39)23-8-10-25(11-9-23)34-37-30-17-22(2)5-14-33(30)41-34/h3-19H,1-2H3,(H,38,39)
InChIKeyYKUPSMRBSWZLLS-UHFFFAOYSA-N
XLogP9.63
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (CID 123881436) is 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6cc(C)ccc6s5)cc4)cc3C=C(C#N)C(=O)O)s2)cc1.
What is the InChIKey of 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is YKUPSMRBSWZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2S2/c1-21-3-6-24(7-4-21)31-15-16-32(40-31)29-13-12-26(18-27(29)19-28(20-36)35(38)39)23-8-10-25(11-9-23)34-37-30-17-22(2)5-14-33(30)41-34/h3-19H,1-2H3,(H,38,39).
What are the key properties of 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 568.72 g/mol, XLogP of 9.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[5-(4-methylphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123881436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).