1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C60H66N10O4S3 — CID 58819162

IUPAC1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C/c2ccc3c(c2)c2ccccc2n3CC)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C/c3cccc4c3c3ccccc3n4CC)s2)c1
InChIInChI=1S/C60H66N10O4S3/c1-7-67(8-2)45-27-25-42(34-62-61-33-41-24-29-54-51(30-41)49-19-13-15-21-52(49)69(54)11-5)56(31-45)73-37-47(71)39-75-59-65-66-60(77-59)76-40-48(72)38-74-57-32-46(68(9-3)10-4)28-26-43(57)35-63-64-36-44-18-17-23-55-58(44)50-20-14-16-22-53(50)70(55)12-6/h13-36,47-48,71-72H,7-12,37-40H2,1-6H3/b61-33+,62-34+,63-35+,64-36+
InChIKeyMCLQCGSQNQIJAH-LGUDLMTESA-N
MW1087.45 g/mol
LogP12.46
Rot. Bonds26

About 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 58819162) has the molecular formula C60H66N10O4S3 and a molecular weight of 1087.45 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID58819162
Molecular FormulaC60H66N10O4S3
Molecular Weight1087.45 g/mol
Exact Mass1086.44
IUPAC Name1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C/c2ccc3c(c2)c2ccccc2n3CC)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C/c3cccc4c3c3ccccc3n4CC)s2)c1
InChIInChI=1S/C60H66N10O4S3/c1-7-67(8-2)45-27-25-42(34-62-61-33-41-24-29-54-51(30-41)49-19-13-15-21-52(49)69(54)11-5)56(31-45)73-37-47(71)39-75-59-65-66-60(77-59)76-40-48(72)38-74-57-32-46(68(9-3)10-4)28-26-43(57)35-63-64-36-44-18-17-23-55-58(44)50-20-14-16-22-53(50)70(55)12-6/h13-36,47-48,71-72H,7-12,37-40H2,1-6H3/b61-33+,62-34+,63-35+,64-36+
InChIKeyMCLQCGSQNQIJAH-LGUDLMTESA-N
XLogP12.46
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.45
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 58819162) is 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is CCN(CC)c1ccc(/C=N/N=C/c2ccc3c(c2)c2ccccc2n3CC)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C/c3cccc4c3c3ccccc3n4CC)s2)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is MCLQCGSQNQIJAH-LGUDLMTESA-N. The full InChI is InChI=1S/C60H66N10O4S3/c1-7-67(8-2)45-27-25-42(34-62-61-33-41-24-29-54-51(30-41)49-19-13-15-21-52(49)69(54)11-5)56(31-45)73-37-47(71)39-75-59-65-66-60(77-59)76-40-48(72)38-74-57-32-46(68(9-3)10-4)28-26-43(57)35-63-64-36-44-18-17-23-55-58(44)50-20-14-16-22-53(50)70(55)12-6/h13-36,47-48,71-72H,7-12,37-40H2,1-6H3/b61-33+,62-34+,63-35+,64-36+.
What are the key properties of 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 1087.45 g/mol, XLogP of 12.46, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-[(E)-(9-ethylcarbazol-4-yl)methylidenehydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 58819162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).