N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C21H16N4O4S — CID 42598700

IUPACN-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N4O4S/c1-29-15-9-7-14(8-10-15)25-17(13-5-3-2-4-6-13)12-30-21(25)24-19(27)16-11-18(26)23-20(28)22-16/h2-12H,1H3,(H2,22,23,26,28)/b24-21-
InChIKeyCTNAHCYMAULOFB-FLFQWRMESA-N
MW420.45 g/mol
LogP2.33
Rot. Bonds4

About N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 42598700) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID42598700
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N4O4S/c1-29-15-9-7-14(8-10-15)25-17(13-5-3-2-4-6-13)12-30-21(25)24-19(27)16-11-18(26)23-20(28)22-16/h2-12H,1H3,(H2,22,23,26,28)/b24-21-
InChIKeyCTNAHCYMAULOFB-FLFQWRMESA-N
XLogP2.33
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621
3-(4-methoxyphenyl)-4-phenyl-1,3-thiazole-2-thione
CID 741656
N-(3,4-diphenyl-1,3-thiazol-2-ylidene)furan-2-carboxamide;hydrochloride
CID 128962848
N-[3-(2-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
CID 56972420
3-(4-methoxyphenyl)-1,4-diphenylimidazol-2-one
CID 1226931
(Z)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
CID 53350002
4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide
CID 46895662
N-[4-(4-methoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-diphenyl-1,3-thiazol-2-imine
CID 10722402
methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate
CID 11258522
N-[4-(4-bromophenyl)-3-(2-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 2131757
N-[(3-acetyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4-methoxybenzamide
CID 1498013

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 42598700) is N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide is COc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is CTNAHCYMAULOFB-FLFQWRMESA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-29-15-9-7-14(8-10-15)25-17(13-5-3-2-4-6-13)12-30-21(25)24-19(27)16-11-18(26)23-20(28)22-16/h2-12H,1H3,(H2,22,23,26,28)/b24-21-.
What are the key properties of N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 42598700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).