5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H14Cl2N4OS2 — CID 33293882

IUPAC5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)n1
InChIInChI=1S/C17H14Cl2N4OS2/c1-9-4-3-5-10(13(9)19)6-11-7-20-17(26-11)23-15(24)14-12(18)8-21-16(22-14)25-2/h3-5,7-8H,6H2,1-2H3,(H,20,23,24)
InChIKeyXTYUZMVTZSTVOG-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.11
Rot. Bonds5

About 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 33293882) has the molecular formula C17H14Cl2N4OS2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID33293882
Molecular FormulaC17H14Cl2N4OS2
Molecular Weight425.37 g/mol
Exact Mass424.00
IUPAC Name5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)n1
InChIInChI=1S/C17H14Cl2N4OS2/c1-9-4-3-5-10(13(9)19)6-11-7-20-17(26-11)23-15(24)14-12(18)8-21-16(22-14)25-2/h3-5,7-8H,6H2,1-2H3,(H,20,23,24)
InChIKeyXTYUZMVTZSTVOG-UHFFFAOYSA-N
XLogP5.11
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 33293882) is 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)n1.
What is the InChIKey of 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is XTYUZMVTZSTVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS2/c1-9-4-3-5-10(13(9)19)6-11-7-20-17(26-11)23-15(24)14-12(18)8-21-16(22-14)25-2/h3-5,7-8H,6H2,1-2H3,(H,20,23,24).
What are the key properties of 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 33293882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).