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

C30H29BrN4O3S — CID 126111942

IUPAC(2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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/c3cccn3-c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C30H29BrN4O3S/c1-5-33(6-2)29(37)26-19(3)32-30-35(27(26)23-11-7-8-12-24(23)38-4)28(36)25(39-30)18-22-10-9-17-34(22)21-15-13-20(31)14-16-21/h7-18,27H,5-6H2,1-4H3/b25-18+/t27-/m0/s1
InChIKeyNJGMWCGWQYNHGX-XKGHIZKOSA-N
MW605.56 g/mol
LogP4.67
Rot. Bonds7

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

(2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126111942) has the molecular formula C30H29BrN4O3S and a molecular weight of 605.56 g/mol. Its IUPAC name is (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126111942
Molecular FormulaC30H29BrN4O3S
Molecular Weight605.56 g/mol
Exact Mass604.11
IUPAC Name(2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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/c3cccn3-c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C30H29BrN4O3S/c1-5-33(6-2)29(37)26-19(3)32-30-35(27(26)23-11-7-8-12-24(23)38-4)28(36)25(39-30)18-22-10-9-17-34(22)21-15-13-20(31)14-16-21/h7-18,27H,5-6H2,1-4H3/b25-18+/t27-/m0/s1
InChIKeyNJGMWCGWQYNHGX-XKGHIZKOSA-N
XLogP4.67
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102008
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
(2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109350
(2E,5S)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092062
(2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100075
(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100527
(2E,5S)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102773
(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115305
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098827
(2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126097439
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095442
(2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111076

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126111942) is (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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/c3cccn3-c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NJGMWCGWQYNHGX-XKGHIZKOSA-N. The full InChI is InChI=1S/C30H29BrN4O3S/c1-5-33(6-2)29(37)26-19(3)32-30-35(27(26)23-11-7-8-12-24(23)38-4)28(36)25(39-30)18-22-10-9-17-34(22)21-15-13-20(31)14-16-21/h7-18,27H,5-6H2,1-4H3/b25-18+/t27-/m0/s1.
What are the key properties of (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 605.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126111942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).