3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid

C18H16Cl2N2O2S2 — CID 68570125

IUPAC3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCC(C)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2nccs2)sc1C(=O)O
InChIInChI=1S/C18H16Cl2N2O2S2/c1-10(2)22(9-11-3-4-12(19)7-13(11)20)14-8-15(17-21-5-6-25-17)26-16(14)18(23)24/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyIIVXDVJOIXKLHE-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.29
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid

3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid (PubChem CID 68570125) has the molecular formula C18H16Cl2N2O2S2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid
PubChem CID68570125
Molecular FormulaC18H16Cl2N2O2S2
Molecular Weight427.38 g/mol
Exact Mass426.00
IUPAC Name3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCC(C)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2nccs2)sc1C(=O)O
InChIInChI=1S/C18H16Cl2N2O2S2/c1-10(2)22(9-11-3-4-12(19)7-13(11)20)14-8-15(17-21-5-6-25-17)26-16(14)18(23)24/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyIIVXDVJOIXKLHE-UHFFFAOYSA-N
XLogP6.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid (CID 68570125) is 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid is CC(C)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2nccs2)sc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is IIVXDVJOIXKLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S2/c1-10(2)22(9-11-3-4-12(19)7-13(11)20)14-8-15(17-21-5-6-25-17)26-16(14)18(23)24/h3-8,10H,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 427.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl-propan-2-ylamino]-5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 68570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).