3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

C22H14Cl2N2O3S2 — CID 71080242

IUPAC3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(Cc1cncs1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H14Cl2N2O3S2/c23-14-6-7-16(17(24)8-14)21(27)26(11-15-10-25-12-30-15)18-9-19(31-20(18)22(28)29)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,28,29)
InChIKeyPZQCBNVTAMWMKV-UHFFFAOYSA-N
MW489.41 g/mol
LogP6.72
Rot. Bonds6

About 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 71080242) has the molecular formula C22H14Cl2N2O3S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID71080242
Molecular FormulaC22H14Cl2N2O3S2
Molecular Weight489.41 g/mol
Exact Mass487.98
IUPAC Name3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(Cc1cncs1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H14Cl2N2O3S2/c23-14-6-7-16(17(24)8-14)21(27)26(11-15-10-25-12-30-15)18-9-19(31-20(18)22(28)29)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,28,29)
InChIKeyPZQCBNVTAMWMKV-UHFFFAOYSA-N
XLogP6.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 71080242) is 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N(Cc1cncs1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is PZQCBNVTAMWMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3S2/c23-14-6-7-16(17(24)8-14)21(27)26(11-15-10-25-12-30-15)18-9-19(31-20(18)22(28)29)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,28,29).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 489.41 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 71080242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).