methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C25H25N7O2S — CID 6841352

IUPACmethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)sc1C(C)C
InChIInChI=1S/C25H25N7O2S/c1-15(2)22-21(23(33)34-3)30-25(35-22)28-19-12-8-7-11-18(19)27-24(26)29-20-14-13-17(31-32-20)16-9-5-4-6-10-16/h4-15H,1-3H3,(H,28,30)(H3,26,27,29,32)
InChIKeyRRZNZMASVBSXNM-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.31
Rot. Bonds7

About methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 6841352) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID6841352
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Namemethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)sc1C(C)C
InChIInChI=1S/C25H25N7O2S/c1-15(2)22-21(23(33)34-3)30-25(35-22)28-19-12-8-7-11-18(19)27-24(26)29-20-14-13-17(31-32-20)16-9-5-4-6-10-16/h4-15H,1-3H3,(H,28,30)(H3,26,27,29,32)
InChIKeyRRZNZMASVBSXNM-UHFFFAOYSA-N
XLogP5.31
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate
CID 6841325
5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
CID 6841155
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417646
1-[2-[(3-cyanothiophen-2-yl)amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841251
2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine
CID 6841408
methyl 2-(methylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 101067695
methyl 2-[[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71710125
2-(4-methoxyanilino)-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 10851198
methyl 2-(ethylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 10775724
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617
methyl 2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 87301133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 6841352) is methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)sc1C(C)C.
What is the InChIKey of methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is RRZNZMASVBSXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-15(2)22-21(23(33)34-3)30-25(35-22)28-19-12-8-7-11-18(19)27-24(26)29-20-14-13-17(31-32-20)16-9-5-4-6-10-16/h4-15H,1-3H3,(H,28,30)(H3,26,27,29,32).
What are the key properties of methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6841352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).