(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

C21H21N3O5S2 — CID 2642158

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21N3O5S2/c25-20(29-14-18-15-30-21(23-18)22-17-6-2-1-3-7-17)16-5-4-8-19(13-16)31(26,27)24-9-11-28-12-10-24/h1-8,13,15H,9-12,14H2,(H,22,23)
InChIKeyBSUZHVVYZRURSB-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.26
Rot. Bonds7

About (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2642158) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2642158
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21N3O5S2/c25-20(29-14-18-15-30-21(23-18)22-17-6-2-1-3-7-17)16-5-4-8-19(13-16)31(26,27)24-9-11-28-12-10-24/h1-8,13,15H,9-12,14H2,(H,22,23)
InChIKeyBSUZHVVYZRURSB-UHFFFAOYSA-N
XLogP3.26
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 2642158) is (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1csc(Nc2ccccc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BSUZHVVYZRURSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c25-20(29-14-18-15-30-21(23-18)22-17-6-2-1-3-7-17)16-5-4-8-19(13-16)31(26,27)24-9-11-28-12-10-24/h1-8,13,15H,9-12,14H2,(H,22,23).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 459.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2642158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).