[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C23H22N4O5S2 — CID 135557943

IUPAC[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H22N4O5S2/c1-15-7-9-17(10-8-15)13-27-11-12-33-23(27)25-20(28)14-32-22(29)16(2)24-21-18-5-3-4-6-19(18)34(30,31)26-21/h3-12,16H,13-14H2,1-2H3,(H,24,26)/b25-23-/t16-/m0/s1
InChIKeyUFJFUTSOOZHZJT-LDWQWDCMSA-N
MW498.59 g/mol
LogP2.00
Rot. Bonds6

About [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135557943) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135557943
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H22N4O5S2/c1-15-7-9-17(10-8-15)13-27-11-12-33-23(27)25-20(28)14-32-22(29)16(2)24-21-18-5-3-4-6-19(18)34(30,31)26-21/h3-12,16H,13-14H2,1-2H3,(H,24,26)/b25-23-/t16-/m0/s1
InChIKeyUFJFUTSOOZHZJT-LDWQWDCMSA-N
XLogP2.00
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135557943) is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is UFJFUTSOOZHZJT-LDWQWDCMSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-15-7-9-17(10-8-15)13-27-11-12-33-23(27)25-20(28)14-32-22(29)16(2)24-21-18-5-3-4-6-19(18)34(30,31)26-21/h3-12,16H,13-14H2,1-2H3,(H,24,26)/b25-23-/t16-/m0/s1.
What are the key properties of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 498.59 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135557943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).