ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

C23H30N4O7S2 — CID 4141145

About ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 4141145) has the molecular formula C23H30N4O7S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
• PubChem CID: 4141145
• Molecular Formula: C23H30N4O7S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3cc(OCC)ccc3n2CC(=O)OC)CC1
• InChI: InChI=1S/C23H30N4O7S2/c1-4-33-16-6-7-17-18(12-16)36-22(27(17)13-21(30)32-3)24-19(28)14-35-15-20(29)25-8-10-26(11-9-25)23(31)34-5-2/h6-7,12H,4-5,8-11,13-15H2,1-3H3/b24-22-
• InChIKey: ZIBGHIQJSKITOW-GYHWCHFESA-N
• XLogP: 1.74
• TPSA: 119.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 4141145) is ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3cc(OCC)ccc3n2CC(=O)OC)CC1.

What is the InChIKey of ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?

The InChIKey is ZIBGHIQJSKITOW-GYHWCHFESA-N. The full InChI is InChI=1S/C23H30N4O7S2/c1-4-33-16-6-7-17-18(12-16)36-22(27(17)13-21(30)32-3)24-19(28)14-35-15-20(29)25-8-10-26(11-9-25)23(31)34-5-2/h6-7,12H,4-5,8-11,13-15H2,1-3H3/b24-22-.

What are the key properties of ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?

ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4141145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).