methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 140627895) has the molecular formula C29H21N5O6S and a molecular weight of 567.58 g/mol. Its IUPAC name is methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	140627895
Molecular Formula	C29H21N5O6S
Molecular Weight	567.58 g/mol
Exact Mass	567.12
IUPAC Name	methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccco1
InChI	InChI=1S/C29H21N5O6S/c1-17-24(28(36)39-2)26(22-12-7-13-40-22)33-27(35)23(41-29(33)30-17)15-19-16-32(20-9-4-3-5-10-20)31-25(19)18-8-6-11-21(14-18)34(37)38/h3-16,26H,1-2H3/b23-15-
InChIKey	FVARXHFKXQFNJJ-HAHDFKILSA-N
XLogP	3.76
TPSA	134.76 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 140627895) is methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccco1.

What is the InChIKey of methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FVARXHFKXQFNJJ-HAHDFKILSA-N. The full InChI is InChI=1S/C29H21N5O6S/c1-17-24(28(36)39-2)26(22-12-7-13-40-22)33-27(35)23(41-29(33)30-17)15-19-16-32(20-9-4-3-5-10-20)31-25(19)18-8-6-11-21(14-18)34(37)38/h3-16,26H,1-2H3/b23-15-.

What are the key properties of methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(furan-2-yl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 140627895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).