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

C32H38N6O6S — CID 126089832

IUPAC(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C32H38N6O6S/c1-7-35(8-2)31(40)28-20(3)33-32-37(29(28)24-19-23(43-5)10-12-26(24)44-6)30(39)27(45-32)18-21-17-22(38(41)42)9-11-25(21)36-15-13-34(4)14-16-36/h9-12,17-19,29H,7-8,13-16H2,1-6H3/b27-18-/t29-/m0/s1
InChIKeyASVQKOFOWOCCKT-HDFSHUSISA-N
MW634.76 g/mol
LogP2.78
Rot. Bonds9

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

(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126089832) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126089832
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C32H38N6O6S/c1-7-35(8-2)31(40)28-20(3)33-32-37(29(28)24-19-23(43-5)10-12-26(24)44-6)30(39)27(45-32)18-21-17-22(38(41)42)9-11-25(21)36-15-13-34(4)14-16-36/h9-12,17-19,29H,7-8,13-16H2,1-6H3/b27-18-/t29-/m0/s1
InChIKeyASVQKOFOWOCCKT-HDFSHUSISA-N
XLogP2.78
TPSA122.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106752
(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098959
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281169
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443992
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112112
ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6112077
(2E,5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105500
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745
ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442699

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126089832) is (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]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-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ASVQKOFOWOCCKT-HDFSHUSISA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-7-35(8-2)31(40)28-20(3)33-32-37(29(28)24-19-23(43-5)10-12-26(24)44-6)30(39)27(45-32)18-21-17-22(38(41)42)9-11-25(21)36-15-13-34(4)14-16-36/h9-12,17-19,29H,7-8,13-16H2,1-6H3/b27-18-/t29-/m0/s1.
What are the key properties of (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126089832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).