ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C25H23N5O3S2 — CID 59160960

IUPACethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILES[C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(C(=O)OCC)cc3)n2)c(C#N)c1C1CCCOC1
InChIInChI=1S/C25H23N5O3S2/c1-3-33-25(31)16-8-6-15(7-9-16)23-29-18(13-34-23)14-35-24-19(11-26)20(17-5-4-10-32-12-17)21(28-2)22(27)30-24/h6-9,13,17H,3-5,10,12,14H2,1H3,(H2,27,30)
InChIKeyCVUBLSPXMIVRPU-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.57
Rot. Bonds7

About ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 59160960) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
PubChem CID59160960
Molecular FormulaC25H23N5O3S2
Molecular Weight505.63 g/mol
Exact Mass505.12
IUPAC Nameethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILES[C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(C(=O)OCC)cc3)n2)c(C#N)c1C1CCCOC1
InChIInChI=1S/C25H23N5O3S2/c1-3-33-25(31)16-8-6-15(7-9-16)23-29-18(13-34-23)14-35-24-19(11-26)20(17-5-4-10-32-12-17)21(28-2)22(27)30-24/h6-9,13,17H,3-5,10,12,14H2,1H3,(H2,27,30)
InChIKeyCVUBLSPXMIVRPU-UHFFFAOYSA-N
XLogP5.57
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 59161023
4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
CID 59160977
6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile
CID 59161018
4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
CID 59160976
6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59161020
6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile
CID 59239873
ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
CID 87545076
5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 58528227
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate
CID 58528251
6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile
CID 58403824
2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 59160960) is ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(C(=O)OCC)cc3)n2)c(C#N)c1C1CCCOC1.
What is the InChIKey of ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is CVUBLSPXMIVRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-3-33-25(31)16-8-6-15(7-9-16)23-29-18(13-34-23)14-35-24-19(11-26)20(17-5-4-10-32-12-17)21(28-2)22(27)30-24/h6-9,13,17H,3-5,10,12,14H2,1H3,(H2,27,30).
What are the key properties of ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 505.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-3-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 59160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).