(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H24Br2ClN3O3S — CID 126107934

IUPAC(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24Br2ClN3O3S/c1-5-31(6-2)25(34)21-14(3)30-26-32(22(21)16-7-9-17(29)10-8-16)24(33)20(36-26)13-15-11-18(27)23(35-4)19(28)12-15/h7-13,22H,5-6H2,1-4H3/b20-13+/t22-/m0/s1
InChIKeyPSTBXSBMSDZVHF-IMEWXKHHSA-N
MW653.82 g/mol
LogP5.29
Rot. Bonds6

About (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126107934) has the molecular formula C26H24Br2ClN3O3S and a molecular weight of 653.82 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126107934
Molecular FormulaC26H24Br2ClN3O3S
Molecular Weight653.82 g/mol
Exact Mass650.96
IUPAC Name(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24Br2ClN3O3S/c1-5-31(6-2)25(34)21-14(3)30-26-32(22(21)16-7-9-17(29)10-8-16)24(33)20(36-26)13-15-11-18(27)23(35-4)19(28)12-15/h7-13,22H,5-6H2,1-4H3/b20-13+/t22-/m0/s1
InChIKeyPSTBXSBMSDZVHF-IMEWXKHHSA-N
XLogP5.29
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105480
(2E,5R)-2-[(3-bromo-4-methylphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112434
(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095426
(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110292
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102250
methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 126102004
5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 71834012
(2Z)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45146937
ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50901991
ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303724
2-[4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126113137
ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5342108

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126107934) is (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PSTBXSBMSDZVHF-IMEWXKHHSA-N. The full InChI is InChI=1S/C26H24Br2ClN3O3S/c1-5-31(6-2)25(34)21-14(3)30-26-32(22(21)16-7-9-17(29)10-8-16)24(33)20(36-26)13-15-11-18(27)23(35-4)19(28)12-15/h7-13,22H,5-6H2,1-4H3/b20-13+/t22-/m0/s1.
What are the key properties of (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 653.82 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126107934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).