(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

About (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126110252) has the molecular formula C29H25ClN6O4S2 and a molecular weight of 621.14 g/mol. Its IUPAC name is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126110252
Molecular Formula	C29H25ClN6O4S2
Molecular Weight	621.14 g/mol
Exact Mass	620.11
IUPAC Name	(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C29H25ClN6O4S2/c1-4-34(5-2)27(38)24-17(3)33-29-35(25(24)18-7-9-20(30)10-8-18)26(37)23(42-29)16-19-15-21(36(39)40)11-12-22(19)41-28-31-13-6-14-32-28/h6-16,25H,4-5H2,1-3H3/b23-16-/t25-/m1/s1
InChIKey	ZTSOJJADVFKLRF-QKSFETHESA-N
XLogP	4.61
TPSA	123.59 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126110252) is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ZTSOJJADVFKLRF-QKSFETHESA-N. The full InChI is InChI=1S/C29H25ClN6O4S2/c1-4-34(5-2)27(38)24-17(3)33-29-35(25(24)18-7-9-20(30)10-8-18)26(37)23(42-29)16-19-15-21(36(39)40)11-12-22(19)41-28-31-13-6-14-32-28/h6-16,25H,4-5H2,1-3H3/b23-16-/t25-/m1/s1.

What are the key properties of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 621.14 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126110252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).