[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate

C26H33N3O7S2 — CID 88865733

IUPAC[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2CC(=O)OCC(O)COC(=O)C(C)(C)CC)C(=O)N(CC)C1=S
InChIInChI=1S/C26H33N3O7S2/c1-6-26(4,5)24(34)36-15-16(30)14-35-19(31)13-29-17-11-9-10-12-18(17)38-23(29)20-21(32)27(7-2)25(37)28(8-3)22(20)33/h9-12,16,30H,6-8,13-15H2,1-5H3
InChIKeyRFHSHDOJHSMPEQ-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.69
Rot. Bonds10

About [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate

[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 88865733) has the molecular formula C26H33N3O7S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID88865733
Molecular FormulaC26H33N3O7S2
Molecular Weight563.70 g/mol
Exact Mass563.18
IUPAC Name[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2CC(=O)OCC(O)COC(=O)C(C)(C)CC)C(=O)N(CC)C1=S
InChIInChI=1S/C26H33N3O7S2/c1-6-26(4,5)24(34)36-15-16(30)14-35-19(31)13-29-17-11-9-10-12-18(17)38-23(29)20-21(32)27(7-2)25(37)28(8-3)22(20)33/h9-12,16,30H,6-8,13-15H2,1-5H3
InChIKeyRFHSHDOJHSMPEQ-UHFFFAOYSA-N
XLogP2.69
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 88865733) is [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate is CCN1C(=O)C(=C2Sc3ccccc3N2CC(=O)OCC(O)COC(=O)C(C)(C)CC)C(=O)N(CC)C1=S.
What is the InChIKey of [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is RFHSHDOJHSMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S2/c1-6-26(4,5)24(34)36-15-16(30)14-35-19(31)13-29-17-11-9-10-12-18(17)38-23(29)20-21(32)27(7-2)25(37)28(8-3)22(20)33/h9-12,16,30H,6-8,13-15H2,1-5H3.
What are the key properties of [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 563.70 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 88865733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).