methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate

C60H46N4O4S2 — CID 88564145

IUPACmethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C60H46N4O4S2/c1-67-57(65)35-21-39-17-27-45(28-18-39)63(53-15-7-11-41-9-3-5-13-49(41)53)47-31-23-43(24-32-47)59-61-51-37-56-52(38-55(51)69-59)62-60(70-56)44-25-33-48(34-26-44)64(54-16-8-12-42-10-4-6-14-50(42)54)46-29-19-40(20-30-46)22-36-58(66)68-2/h3-20,23-34,37-38H,21-22,35-36H2,1-2H3
InChIKeyIIWDPAABIAEUOU-UHFFFAOYSA-N
MW951.19 g/mol
LogP15.70
Rot. Bonds14

About methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate

methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate (PubChem CID 88564145) has the molecular formula C60H46N4O4S2 and a molecular weight of 951.19 g/mol. Its IUPAC name is methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate
PubChem CID88564145
Molecular FormulaC60H46N4O4S2
Molecular Weight951.19 g/mol
Exact Mass950.30
IUPAC Namemethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C60H46N4O4S2/c1-67-57(65)35-21-39-17-27-45(28-18-39)63(53-15-7-11-41-9-3-5-13-49(41)53)47-31-23-43(24-32-47)59-61-51-37-56-52(38-55(51)69-59)62-60(70-56)44-25-33-48(34-26-44)64(54-16-8-12-42-10-4-6-14-50(42)54)46-29-19-40(20-30-46)22-36-58(66)68-2/h3-20,23-34,37-38H,21-22,35-36H2,1-2H3
InChIKeyIIWDPAABIAEUOU-UHFFFAOYSA-N
XLogP15.70
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.19
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate (CID 88564145) is methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate?
The InChIKey is IIWDPAABIAEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4O4S2/c1-67-57(65)35-21-39-17-27-45(28-18-39)63(53-15-7-11-41-9-3-5-13-49(41)53)47-31-23-43(24-32-47)59-61-51-37-56-52(38-55(51)69-59)62-60(70-56)44-25-33-48(34-26-44)64(54-16-8-12-42-10-4-6-14-50(42)54)46-29-19-40(20-30-46)22-36-58(66)68-2/h3-20,23-34,37-38H,21-22,35-36H2,1-2H3.
What are the key properties of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate?
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate has a molecular weight of 951.19 g/mol, XLogP of 15.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-naphthalen-1-ylanilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-N-naphthalen-1-ylanilino]phenyl]propanoate is sourced from PubChem (CID 88564145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).