propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24FI2N3O6S — CID 126089568

IUPACpropan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c2=O)=N1
InChIInChI=1S/C31H24FI2N3O6S/c1-16(2)43-30(39)26-17(3)35-31-36(27(26)19-8-6-9-21(14-19)37(40)41)29(38)25(44-31)13-18-11-23(33)28(24(34)12-18)42-15-20-7-4-5-10-22(20)32/h4-14,16,27H,15H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyKSLQUHLCRVRRDL-CCVBWGSMSA-N
MW839.42 g/mol
LogP6.02
Rot. Bonds8

About propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126089568) has the molecular formula C31H24FI2N3O6S and a molecular weight of 839.42 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126089568
Molecular FormulaC31H24FI2N3O6S
Molecular Weight839.42 g/mol
Exact Mass838.95
IUPAC Namepropan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c2=O)=N1
InChIInChI=1S/C31H24FI2N3O6S/c1-16(2)43-30(39)26-17(3)35-31-36(27(26)19-8-6-9-21(14-19)37(40)41)29(38)25(44-31)13-18-11-23(33)28(24(34)12-18)42-15-20-7-4-5-10-22(20)32/h4-14,16,27H,15H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyKSLQUHLCRVRRDL-CCVBWGSMSA-N
XLogP6.02
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097583
propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089400
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056117
propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126099723
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038887
ethyl (5S)-2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444969
ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44537370
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598299
ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235754
3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126025972
propan-2-yl 7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3350009
ethyl (2E,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126371378

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126089568) is propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c2=O)=N1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KSLQUHLCRVRRDL-CCVBWGSMSA-N. The full InChI is InChI=1S/C31H24FI2N3O6S/c1-16(2)43-30(39)26-17(3)35-31-36(27(26)19-8-6-9-21(14-19)37(40)41)29(38)25(44-31)13-18-11-23(33)28(24(34)12-18)42-15-20-7-4-5-10-22(20)32/h4-14,16,27H,15H2,1-3H3/b25-13+/t27-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 839.42 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126089568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).