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

C28H22N6O3S — CID 6417646

IUPACmethyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)sc1-c1ccccc1
InChIInChI=1S/C28H22N6O3S/c1-37-26(35)24-25(19-12-6-3-7-13-19)38-28(32-24)30-22-15-9-8-14-21(22)29-27(36)31-23-17-16-20(33-34-23)18-10-4-2-5-11-18/h2-17H,1H3,(H,30,32)(H2,29,31,34,36)
InChIKeyDVJXHJNELUKCEZ-UHFFFAOYSA-N
MW522.59 g/mol
LogP6.44
Rot. Bonds7

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

methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate (PubChem CID 6417646) has the molecular formula C28H22N6O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate
PubChem CID6417646
Molecular FormulaC28H22N6O3S
Molecular Weight522.59 g/mol
Exact Mass522.15
IUPAC Namemethyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)sc1-c1ccccc1
InChIInChI=1S/C28H22N6O3S/c1-37-26(35)24-25(19-12-6-3-7-13-19)38-28(32-24)30-22-15-9-8-14-21(22)29-27(36)31-23-17-16-20(33-34-23)18-10-4-2-5-11-18/h2-17H,1H3,(H,30,32)(H2,29,31,34,36)
InChIKeyDVJXHJNELUKCEZ-UHFFFAOYSA-N
XLogP6.44
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617
1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417461
methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 6841352
methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
CID 5172041
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
methyl 5-phenyl-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 71829708
5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
CID 6841155
methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 97265447
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate (CID 6417646) is methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)sc1-c1ccccc1.
What is the InChIKey of methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is DVJXHJNELUKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3S/c1-37-26(35)24-25(19-12-6-3-7-13-19)38-28(32-24)30-22-15-9-8-14-21(22)29-27(36)31-23-17-16-20(33-34-23)18-10-4-2-5-11-18/h2-17H,1H3,(H,30,32)(H2,29,31,34,36).
What are the key properties of methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate?
methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 522.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6417646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).