[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C18H20F2N4O2S2 — CID 142932250

IUPAC[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCOC/C=C(\C=C/C(C)SN)Nc1nc(N)c(C(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C18H20F2N4O2S2/c1-10(28-22)6-7-11(8-9-26-2)23-18-24-17(21)16(27-18)15(25)14-12(19)4-3-5-13(14)20/h3-8,10H,9,21-22H2,1-2H3,(H,23,24)/b7-6-,11-8+
InChIKeyGLVXUKLWOBDNHJ-BQGCWICQSA-N
MW426.51 g/mol
LogP3.73
Rot. Bonds9

About [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 142932250) has the molecular formula C18H20F2N4O2S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID142932250
Molecular FormulaC18H20F2N4O2S2
Molecular Weight426.51 g/mol
Exact Mass426.10
IUPAC Name[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCOC/C=C(\C=C/C(C)SN)Nc1nc(N)c(C(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C18H20F2N4O2S2/c1-10(28-22)6-7-11(8-9-26-2)23-18-24-17(21)16(27-18)15(25)14-12(19)4-3-5-13(14)20/h3-8,10H,9,21-22H2,1-2H3,(H,23,24)/b7-6-,11-8+
InChIKeyGLVXUKLWOBDNHJ-BQGCWICQSA-N
XLogP3.73
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone with MolForge

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Related Compounds

[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone
CID 142204142
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate
CID 145140463
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828
[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone;but-3-enoic acid;ethane
CID 142204141
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol
CID 145140423
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[1-(azetidin-3-yl)ethyl]benzamide
CID 22731045
tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
CID 20590577
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10001591
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide
CID 10006100
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 21307285
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 142932250) is [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is COC/C=C(\C=C/C(C)SN)Nc1nc(N)c(C(=O)c2c(F)cccc2F)s1.
What is the InChIKey of [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is GLVXUKLWOBDNHJ-BQGCWICQSA-N. The full InChI is InChI=1S/C18H20F2N4O2S2/c1-10(28-22)6-7-11(8-9-26-2)23-18-24-17(21)16(27-18)15(25)14-12(19)4-3-5-13(14)20/h3-8,10H,9,21-22H2,1-2H3,(H,23,24)/b7-6-,11-8+.
What are the key properties of [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 426.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 142932250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).