ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C24H19F3N6O3S — CID 6417617

IUPACethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)nc1C(F)(F)F
InChIInChI=1S/C24H19F3N6O3S/c1-2-36-21(34)19-20(24(25,26)27)31-23(37-19)29-17-11-7-6-10-16(17)28-22(35)30-18-13-12-15(32-33-18)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,29,31)(H2,28,30,33,35)
InChIKeyDDPAYMPRENYGSO-UHFFFAOYSA-N
MW528.52 g/mol
LogP6.18
Rot. Bonds7

About ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 6417617) has the molecular formula C24H19F3N6O3S and a molecular weight of 528.52 g/mol. Its IUPAC name is ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID6417617
Molecular FormulaC24H19F3N6O3S
Molecular Weight528.52 g/mol
Exact Mass528.12
IUPAC Nameethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)nc1C(F)(F)F
InChIInChI=1S/C24H19F3N6O3S/c1-2-36-21(34)19-20(24(25,26)27)31-23(37-19)29-17-11-7-6-10-16(17)28-22(35)30-18-13-12-15(32-33-18)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,29,31)(H2,28,30,33,35)
InChIKeyDDPAYMPRENYGSO-UHFFFAOYSA-N
XLogP6.18
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417646
1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417461
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylate
CID 6841325
ethyl 2-(thiophen-2-ylsulfonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564229
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 6417617) is ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DDPAYMPRENYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3S/c1-2-36-21(34)19-20(24(25,26)27)31-23(37-19)29-17-11-7-6-10-16(17)28-22(35)30-18-13-12-15(32-33-18)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,29,31)(H2,28,30,33,35).
What are the key properties of ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 528.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6417617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).