2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one

C38H60N2O3S — CID 88862581

IUPAC2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ncc(C2=C(O)C(=C3C=C(C)OC(C)=C3)C2=O)s1
InChIInChI=1S/C38H60N2O3S/c1-5-7-9-11-13-15-17-19-21-23-25-40(26-24-22-20-18-16-14-12-10-8-6-2)38-39-29-33(44-38)35-36(41)34(37(35)42)32-27-30(3)43-31(4)28-32/h27-29,41H,5-26H2,1-4H3
InChIKeyVPQIFKSTUUMWIX-UHFFFAOYSA-N
MW624.98 g/mol
LogP11.78
Rot. Bonds24

About 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one

2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 88862581) has the molecular formula C38H60N2O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one
PubChem CID88862581
Molecular FormulaC38H60N2O3S
Molecular Weight624.98 g/mol
Exact Mass624.43
IUPAC Name2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ncc(C2=C(O)C(=C3C=C(C)OC(C)=C3)C2=O)s1
InChIInChI=1S/C38H60N2O3S/c1-5-7-9-11-13-15-17-19-21-23-25-40(26-24-22-20-18-16-14-12-10-8-6-2)38-39-29-33(44-38)35-36(41)34(37(35)42)32-27-30(3)43-31(4)28-32/h27-29,41H,5-26H2,1-4H3
InChIKeyVPQIFKSTUUMWIX-UHFFFAOYSA-N
XLogP11.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 88862581) is 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ncc(C2=C(O)C(=C3C=C(C)OC(C)=C3)C2=O)s1.
What is the InChIKey of 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is VPQIFKSTUUMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O3S/c1-5-7-9-11-13-15-17-19-21-23-25-40(26-24-22-20-18-16-14-12-10-8-6-2)38-39-29-33(44-38)35-36(41)34(37(35)42)32-27-30(3)43-31(4)28-32/h27-29,41H,5-26H2,1-4H3.
What are the key properties of 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 624.98 g/mol, XLogP of 11.78, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(didodecylamino)-1,3-thiazol-5-yl]-4-(2,6-dimethylpyran-4-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 88862581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).