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

C27H28N6O2S2 — CID 6417697

IUPACmethyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
SMILESCCC(CC)c1sc(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc1C(=O)OC
InChIInChI=1S/C27H28N6O2S2/c1-4-17(5-2)24-23(25(34)35-3)31-27(37-24)29-21-14-10-9-13-20(21)28-26(36)30-22-16-15-19(32-33-22)18-11-7-6-8-12-18/h6-17H,4-5H2,1-3H3,(H,29,31)(H2,28,30,33,36)
InChIKeyYWOZRWYLLVVSSL-UHFFFAOYSA-N
MW532.70 g/mol
LogP6.84
Rot. Bonds9

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

methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate (PubChem CID 6417697) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
PubChem CID6417697
Molecular FormulaC27H28N6O2S2
Molecular Weight532.70 g/mol
Exact Mass532.17
IUPAC Namemethyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
SMILESCCC(CC)c1sc(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc1C(=O)OC
InChIInChI=1S/C27H28N6O2S2/c1-4-17(5-2)24-23(25(34)35-3)31-27(37-24)29-21-14-10-9-13-20(21)28-26(36)30-22-16-15-19(32-33-22)18-11-7-6-8-12-18/h6-17H,4-5H2,1-3H3,(H,29,31)(H2,28,30,33,36)
InChIKeyYWOZRWYLLVVSSL-UHFFFAOYSA-N
XLogP6.84
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-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
methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 6841352
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
1-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417837
1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417836
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
CID 6417905
1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417461
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417814
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417847

Frequently Asked Questions

What is the IUPAC name of methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate (CID 6417697) is methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate is CCC(CC)c1sc(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc1C(=O)OC.
What is the InChIKey of methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is YWOZRWYLLVVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-4-17(5-2)24-23(25(34)35-3)31-27(37-24)29-21-14-10-9-13-20(21)28-26(36)30-22-16-15-19(32-33-22)18-11-7-6-8-12-18/h6-17H,4-5H2,1-3H3,(H,29,31)(H2,28,30,33,36).
What are the key properties of methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate?
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 532.70 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6417697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).