N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane

C26H37FN4O3S2 — CID 144651891

IUPACN-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane
SMILESCC.COC.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(NC(=C2CC2)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C22H25FN4O2S2.C2H6O.C2H6/c1-4-19(24)22(2,3)31(28,29)13-15-11-16(7-8-17(15)23)25-20(14-5-6-14)18-12-27-9-10-30-21(27)26-18;1-3-2;1-2/h7-12,24-25H,4-6,13H2,1-3H3;1-2H3;1-2H3/b24-19+;;
InChIKeyVWSFVVSJRIUWBI-YCQUHOTGSA-N
MW536.74 g/mol
LogP6.56
Rot. Bonds8

About N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane

N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane (PubChem CID 144651891) has the molecular formula C26H37FN4O3S2 and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane.

Molecular Properties

Compound NameN-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane
PubChem CID144651891
Molecular FormulaC26H37FN4O3S2
Molecular Weight536.74 g/mol
Exact Mass536.23
IUPAC NameN-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane
SMILESCC.COC.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(NC(=C2CC2)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C22H25FN4O2S2.C2H6O.C2H6/c1-4-19(24)22(2,3)31(28,29)13-15-11-16(7-8-17(15)23)25-20(14-5-6-14)18-12-27-9-10-30-21(27)26-18;1-3-2;1-2/h7-12,24-25H,4-6,13H2,1-3H3;1-2H3;1-2H3/b24-19+;;
InChIKeyVWSFVVSJRIUWBI-YCQUHOTGSA-N
XLogP6.56
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane with MolForge

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Related Compounds

N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
5-fluoro-N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]pyridine-2-carboxamide
CID 144651865
N-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 130283677
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
CID 145351119
N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123475676
N-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 110862757
N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123141632
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 166655477
N-[3-[3-[3-[[5-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-2-methoxybenzoyl]amino]propylamino]propylcarbamoyl]-4-methoxyphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123934559
N-(4-chlorophenyl)-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 5057213
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
2-amino-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-methylpentanamide;hydrochloride
CID 119677653

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane?
The IUPAC name of N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane (CID 144651891) is N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane.
What is the SMILES notation for N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane?
The canonical SMILES for N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane is CC.COC.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(NC(=C2CC2)c2cn3ccsc3n2)ccc1F.
What is the InChIKey of N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane?
The InChIKey is VWSFVVSJRIUWBI-YCQUHOTGSA-N. The full InChI is InChI=1S/C22H25FN4O2S2.C2H6O.C2H6/c1-4-19(24)22(2,3)31(28,29)13-15-11-16(7-8-17(15)23)25-20(14-5-6-14)18-12-27-9-10-30-21(27)26-18;1-3-2;1-2/h7-12,24-25H,4-6,13H2,1-3H3;1-2H3;1-2H3/b24-19+;;.
What are the key properties of N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane?
N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane has a molecular weight of 536.74 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane is sourced from PubChem (CID 144651891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).