ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

C19H20ClN5O4S2 — CID 118713263

IUPACethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIInChI=1S/C19H20ClN5O4S2/c1-4-29-17(26)14-10-30-19(23-14)25-18-21-9-12(20)16(24-18)22-13-7-5-6-8-15(13)31(27,28)11(2)3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyCPIWLRDONIMLGX-UHFFFAOYSA-N
MW481.99 g/mol
LogP4.43
Rot. Bonds8

About ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 118713263) has the molecular formula C19H20ClN5O4S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID118713263
Molecular FormulaC19H20ClN5O4S2
Molecular Weight481.99 g/mol
Exact Mass481.06
IUPAC Nameethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIInChI=1S/C19H20ClN5O4S2/c1-4-29-17(26)14-10-30-19(23-14)25-18-21-9-12(20)16(24-18)22-13-7-5-6-8-15(13)31(27,28)11(2)3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyCPIWLRDONIMLGX-UHFFFAOYSA-N
XLogP4.43
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 118713263) is ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1.
What is the InChIKey of ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is CPIWLRDONIMLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S2/c1-4-29-17(26)14-10-30-19(23-14)25-18-21-9-12(20)16(24-18)22-13-7-5-6-8-15(13)31(27,28)11(2)3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 481.99 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118713263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).