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

C33H26N6O6S2 — CID 137173249

IUPAC(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5nc(C)cc(=O)[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1
InChIInChI=1S/C33H26N6O6S2/c1-18-14-27(40)37-32(34-18)46-25-13-12-20(15-24(25)39(43)44)16-26-31(42)38-29(21-8-7-11-23(17-21)45-3)28(19(2)35-33(38)47-26)30(41)36-22-9-5-4-6-10-22/h4-17,29H,1-3H3,(H,36,41)(H,34,37,40)/b26-16+/t29-/m0/s1
InChIKeyXCKXAGKFEPUACS-NAIWQIQESA-N
MW666.74 g/mol
LogP4.33
Rot. Bonds8

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

(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 137173249) has the molecular formula C33H26N6O6S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID137173249
Molecular FormulaC33H26N6O6S2
Molecular Weight666.74 g/mol
Exact Mass666.14
IUPAC Name(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5nc(C)cc(=O)[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1
InChIInChI=1S/C33H26N6O6S2/c1-18-14-27(40)37-32(34-18)46-25-13-12-20(15-24(25)39(43)44)16-26-31(42)38-29(21-8-7-11-23(17-21)45-3)28(19(2)35-33(38)47-26)30(41)36-22-9-5-4-6-10-22/h4-17,29H,1-3H3,(H,36,41)(H,34,37,40)/b26-16+/t29-/m0/s1
InChIKeyXCKXAGKFEPUACS-NAIWQIQESA-N
XLogP4.33
TPSA161.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126094853
(2Z,5S)-5-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557148
(2E,5R)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 137173165
(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 137173158
(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102522
ethyl (2E,5R)-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137173347
(2Z,5S)-2-[(4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2269884
(5R)-2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1496787
2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4996281
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137173038
(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124597847
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 137173249) is (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5nc(C)cc(=O)[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1.
What is the InChIKey of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is XCKXAGKFEPUACS-NAIWQIQESA-N. The full InChI is InChI=1S/C33H26N6O6S2/c1-18-14-27(40)37-32(34-18)46-25-13-12-20(15-24(25)39(43)44)16-26-31(42)38-29(21-8-7-11-23(17-21)45-3)28(19(2)35-33(38)47-26)30(41)36-22-9-5-4-6-10-22/h4-17,29H,1-3H3,(H,36,41)(H,34,37,40)/b26-16+/t29-/m0/s1.
What are the key properties of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 666.74 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137173249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).