(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H28Cl2N4O7S — CID 126104804

IUPAC(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H28Cl2N4O7S/c1-6-35(7-2)30(39)27-16(3)34-31-36(28(27)20-12-17(42-4)8-10-24(20)43-5)29(38)26(45-31)13-18-9-11-25(44-18)19-14-22(33)23(37(40)41)15-21(19)32/h8-15,28H,6-7H2,1-5H3/b26-13+/t28-/m0/s1
InChIKeyOXAIUYMGTTTZFT-INJWXVQMSA-N
MW671.56 g/mol
LogP5.60
Rot. Bonds9

About (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126104804) has the molecular formula C31H28Cl2N4O7S and a molecular weight of 671.56 g/mol. Its IUPAC name is (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126104804
Molecular FormulaC31H28Cl2N4O7S
Molecular Weight671.56 g/mol
Exact Mass670.11
IUPAC Name(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H28Cl2N4O7S/c1-6-35(7-2)30(39)27-16(3)34-31-36(28(27)20-12-17(42-4)8-10-24(20)43-5)29(38)26(45-31)13-18-9-11-25(44-18)19-14-22(33)23(37(40)41)15-21(19)32/h8-15,28H,6-7H2,1-5H3/b26-13+/t28-/m0/s1
InChIKeyOXAIUYMGTTTZFT-INJWXVQMSA-N
XLogP5.60
TPSA129.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5R)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126090649
(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126097847
(2E,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109153
ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206829
ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646942
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646941
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111406
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113554
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108112
(2E,5R)-2-[[5-(2,5-dichlorophenyl)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 126112294
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343539
(14Z)-14-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(2,5-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6515001

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126104804) is (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is OXAIUYMGTTTZFT-INJWXVQMSA-N. The full InChI is InChI=1S/C31H28Cl2N4O7S/c1-6-35(7-2)30(39)27-16(3)34-31-36(28(27)20-12-17(42-4)8-10-24(20)43-5)29(38)26(45-31)13-18-9-11-25(44-18)19-14-22(33)23(37(40)41)15-21(19)32/h8-15,28H,6-7H2,1-5H3/b26-13+/t28-/m0/s1.
What are the key properties of (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 671.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126104804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).