2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole

C17H16N4O4S2 — CID 155027789

IUPAC2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole
SMILESCc1sc(N(Cc2ccco2)c2ccc(C#N)cc2)nc1C(O)NS(=O)O
InChIInChI=1S/C17H16N4O4S2/c1-11-15(16(22)20-27(23)24)19-17(26-11)21(10-14-3-2-8-25-14)13-6-4-12(9-18)5-7-13/h2-8,16,20,22H,10H2,1H3,(H,23,24)
InChIKeyGLGHNNHXLPGXHH-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole

2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole (PubChem CID 155027789) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole
PubChem CID155027789
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole
SMILESCc1sc(N(Cc2ccco2)c2ccc(C#N)cc2)nc1C(O)NS(=O)O
InChIInChI=1S/C17H16N4O4S2/c1-11-15(16(22)20-27(23)24)19-17(26-11)21(10-14-3-2-8-25-14)13-6-4-12(9-18)5-7-13/h2-8,16,20,22H,10H2,1H3,(H,23,24)
InChIKeyGLGHNNHXLPGXHH-UHFFFAOYSA-N
XLogP2.97
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235481
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
CID 155027719
2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 155027703
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914852
N-[2-[4-cyano-N-(pyridin-2-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide
CID 145326607
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole (CID 155027789) is 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole is Cc1sc(N(Cc2ccco2)c2ccc(C#N)cc2)nc1C(O)NS(=O)O.
What is the InChIKey of 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole?
The InChIKey is GLGHNNHXLPGXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-11-15(16(22)20-27(23)24)19-17(26-11)21(10-14-3-2-8-25-14)13-6-4-12(9-18)5-7-13/h2-8,16,20,22H,10H2,1H3,(H,23,24).
What are the key properties of 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole?
2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole has a molecular weight of 404.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-4-[hydroxy-(sulfinoamino)methyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 155027789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).