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

C23H21N7O2S — CID 6841325

IUPACethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)n1
InChIInChI=1S/C23H21N7O2S/c1-2-32-21(31)19-14-33-23(27-19)26-18-11-7-6-10-17(18)25-22(24)28-20-13-12-16(29-30-20)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,26,27)(H3,24,25,28,30)
InChIKeyYQNRAJJFHVFJMA-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.58
Rot. Bonds7

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

ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate (PubChem CID 6841325) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate
PubChem CID6841325
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)n1
InChIInChI=1S/C23H21N7O2S/c1-2-32-21(31)19-14-33-23(27-19)26-18-11-7-6-10-17(18)25-22(24)28-20-13-12-16(29-30-20)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,26,27)(H3,24,25,28,30)
InChIKeyYQNRAJJFHVFJMA-UHFFFAOYSA-N
XLogP4.58
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.58
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

methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 6841352
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
CID 6841155
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
1-[2-[(3-cyanothiophen-2-yl)amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841251
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71778831
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate (CID 6841325) is ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)n1.
What is the InChIKey of ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is YQNRAJJFHVFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-2-32-21(31)19-14-33-23(27-19)26-18-11-7-6-10-17(18)25-22(24)28-20-13-12-16(29-30-20)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,26,27)(H3,24,25,28,30).
What are the key properties of ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6841325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).