2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide

C20H18ClN3O5S2 — CID 173495395

IUPAC2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide
SMILESCC/C(C=C1Oc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1nc2cocc2s1
InChIInChI=1S/C20H18ClN3O5S2/c1-3-12(6-19-22-14-10-28-11-17(14)30-19)7-20-24(9-18(25)23-31(2,26)27)15-8-13(21)4-5-16(15)29-20/h4-8,10-11H,3,9H2,1-2H3,(H,23,25)/b12-6+,20-7?
InChIKeyPSBQLSWWHSNMKQ-ORPSDHOSSA-N
MW479.97 g/mol
LogP4.15
Rot. Bonds6

About 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide

2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide (PubChem CID 173495395) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide
PubChem CID173495395
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Name2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide
SMILESCC/C(C=C1Oc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1nc2cocc2s1
InChIInChI=1S/C20H18ClN3O5S2/c1-3-12(6-19-22-14-10-28-11-17(14)30-19)7-20-24(9-18(25)23-31(2,26)27)15-8-13(21)4-5-16(15)29-20/h4-8,10-11H,3,9H2,1-2H3,(H,23,25)/b12-6+,20-7?
InChIKeyPSBQLSWWHSNMKQ-ORPSDHOSSA-N
XLogP4.15
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide (CID 173495395) is 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide is CC/C(C=C1Oc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1nc2cocc2s1.
What is the InChIKey of 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide?
The InChIKey is PSBQLSWWHSNMKQ-ORPSDHOSSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c1-3-12(6-19-22-14-10-28-11-17(14)30-19)7-20-24(9-18(25)23-31(2,26)27)15-8-13(21)4-5-16(15)29-20/h4-8,10-11H,3,9H2,1-2H3,(H,23,25)/b12-6+,20-7?.
What are the key properties of 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide?
2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide has a molecular weight of 479.97 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2E)-2-(furo[3,4-d][1,3]thiazol-2-ylmethylidene)butylidene]-1,3-benzoxazol-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 173495395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).