prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O3S2 — CID 21209636

IUPACprop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2C1c1cccs1
InChIInChI=1S/C26H27N3O3S2/c1-5-14-32-25(31)22-17(4)27-26-29(23(22)20-9-8-15-33-20)24(30)21(34-26)16-18-10-12-19(13-11-18)28(6-2)7-3/h5,8-13,15-16,23H,1,6-7,14H2,2-4H3/b21-16-
InChIKeyNCUKYCOVUFVONQ-PGMHBOJBSA-N
MW493.65 g/mol
LogP3.87
Rot. Bonds8

About prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21209636) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21209636
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Nameprop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2C1c1cccs1
InChIInChI=1S/C26H27N3O3S2/c1-5-14-32-25(31)22-17(4)27-26-29(23(22)20-9-8-15-33-20)24(30)21(34-26)16-18-10-12-19(13-11-18)28(6-2)7-3/h5,8-13,15-16,23H,1,6-7,14H2,2-4H3/b21-16-
InChIKeyNCUKYCOVUFVONQ-PGMHBOJBSA-N
XLogP3.87
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238932
ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238933
prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23734803
ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871410
ethyl 2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871633
ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5349331
prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3457629
benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27301403
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51683170
ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586098
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2055412
2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445405

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21209636) is prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2C1c1cccs1.
What is the InChIKey of prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NCUKYCOVUFVONQ-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-5-14-32-25(31)22-17(4)27-26-29(23(22)20-9-8-15-33-20)24(30)21(34-26)16-18-10-12-19(13-11-18)28(6-2)7-3/h5,8-13,15-16,23H,1,6-7,14H2,2-4H3/b21-16-.
What are the key properties of prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).