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

C32H23ClN4O6S — CID 126090514

IUPAC(2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5Cl)o4)c(=O)n32)cc1
InChIInChI=1S/C32H23ClN4O6S/c1-18-28(30(38)35-20-6-4-3-5-7-20)29(19-8-11-22(42-2)12-9-19)36-31(39)27(44-32(36)34-18)17-23-13-15-26(43-23)24-14-10-21(37(40)41)16-25(24)33/h3-17,29H,1-2H3,(H,35,38)/b27-17+/t29-/m0/s1
InChIKeyABVWCHSQPOGYRI-HRIDGTDGSA-N
MW627.08 g/mol
LogP5.70
Rot. Bonds7

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

(2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126090514) has the molecular formula C32H23ClN4O6S and a molecular weight of 627.08 g/mol. Its IUPAC name is (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126090514
Molecular FormulaC32H23ClN4O6S
Molecular Weight627.08 g/mol
Exact Mass626.10
IUPAC Name(2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5Cl)o4)c(=O)n32)cc1
InChIInChI=1S/C32H23ClN4O6S/c1-18-28(30(38)35-20-6-4-3-5-7-20)29(19-8-11-22(42-2)12-9-19)36-31(39)27(44-32(36)34-18)17-23-13-15-26(43-23)24-14-10-21(37(40)41)16-25(24)33/h3-17,29H,1-2H3,(H,35,38)/b27-17+/t29-/m0/s1
InChIKeyABVWCHSQPOGYRI-HRIDGTDGSA-N
XLogP5.70
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.08
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208480
(2Z,5S)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124586864
2-chloro-5-[5-[(E)-[(5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126087633
(5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444103
(2Z,5R)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557191
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126091693
ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254290
3-[5-[(E)-[(5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126099532
methyl 4-[5-[(E)-[(5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126093586
4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2721551
(2Z,5R)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557175
(2Z,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557159

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126090514) is (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5Cl)o4)c(=O)n32)cc1.
What is the InChIKey of (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ABVWCHSQPOGYRI-HRIDGTDGSA-N. The full InChI is InChI=1S/C32H23ClN4O6S/c1-18-28(30(38)35-20-6-4-3-5-7-20)29(19-8-11-22(42-2)12-9-19)36-31(39)27(44-32(36)34-18)17-23-13-15-26(43-23)24-14-10-21(37(40)41)16-25(24)33/h3-17,29H,1-2H3,(H,35,38)/b27-17+/t29-/m0/s1.
What are the key properties of (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 627.08 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126090514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).