methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate

C24H18N4O3S — CID 55788748

IUPACmethyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3csc(-c4cnn(C)c4)n3)c2)c1
InChIInChI=1S/C24H18N4O3S/c1-28-14-19(13-25-28)23-27-21(15-32-23)22(29)26-20-8-4-6-17(12-20)10-9-16-5-3-7-18(11-16)24(30)31-2/h3-8,11-15H,1-2H3,(H,26,29)
InChIKeyROSMJBSYJLASPS-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate (PubChem CID 55788748) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate
PubChem CID55788748
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Namemethyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3csc(-c4cnn(C)c4)n3)c2)c1
InChIInChI=1S/C24H18N4O3S/c1-28-14-19(13-25-28)23-27-21(15-32-23)22(29)26-20-8-4-6-17(12-20)10-9-16-5-3-7-18(11-16)24(30)31-2/h3-8,11-15H,1-2H3,(H,26,29)
InChIKeyROSMJBSYJLASPS-UHFFFAOYSA-N
XLogP3.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazol-4-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 47048396
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
N-(2-benzamidophenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55933624
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
2-(3,4-dimethoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 167873536
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55790313
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
2-(1-methylpyrazol-4-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1,3-thiazole-4-carboxamide
CID 55790144
methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 110694272
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47070474
N-[2-(3-methoxyphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55792234
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate (CID 55788748) is methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3csc(-c4cnn(C)c4)n3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is ROSMJBSYJLASPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-28-14-19(13-25-28)23-27-21(15-32-23)22(29)26-20-8-4-6-17(12-20)10-9-16-5-3-7-18(11-16)24(30)31-2/h3-8,11-15H,1-2H3,(H,26,29).
What are the key properties of methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 442.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55788748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).