5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid

C19H11N5O4S2 — CID 168950757

IUPAC5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2scnc2C(=O)O)cc1.O=C(O)c1cnsc1-c1ccncn1
InChIInChI=1S/C11H6N2O2S.C8H5N3O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10;12-8(13)5-3-11-14-7(5)6-1-2-9-4-10-6/h1-4,6H,(H,14,15);1-4H,(H,12,13)
InChIKeyDSAQFDFACHZLAL-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.68
Rot. Bonds4

About 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid

5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid (PubChem CID 168950757) has the molecular formula C19H11N5O4S2 and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid
PubChem CID168950757
Molecular FormulaC19H11N5O4S2
Molecular Weight437.46 g/mol
Exact Mass437.03
IUPAC Name5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2scnc2C(=O)O)cc1.O=C(O)c1cnsc1-c1ccncn1
InChIInChI=1S/C11H6N2O2S.C8H5N3O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10;12-8(13)5-3-11-14-7(5)6-1-2-9-4-10-6/h1-4,6H,(H,14,15);1-4H,(H,12,13)
InChIKeyDSAQFDFACHZLAL-UHFFFAOYSA-N
XLogP3.68
TPSA149.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid (CID 168950757) is 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid is N#Cc1ccc(-c2scnc2C(=O)O)cc1.O=C(O)c1cnsc1-c1ccncn1.
What is the InChIKey of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid?
The InChIKey is DSAQFDFACHZLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S.C8H5N3O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10;12-8(13)5-3-11-14-7(5)6-1-2-9-4-10-6/h1-4,6H,(H,14,15);1-4H,(H,12,13).
What are the key properties of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid?
5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 168950757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).