ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide

C27H51N5O5S2 — CID 142883190

IUPACethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide
SMILESCC.CC.CC.CC/C=C(NCC1=NS(=O)N=C1NCc1cc(C(C)C)co1)\C(O)=C(/CC)S(=O)(=O)N(C)C
InChIInChI=1S/C21H33N5O5S2.3C2H6/c1-7-9-17(20(27)19(8-2)33(29,30)26(5)6)22-12-18-21(25-32(28)24-18)23-11-16-10-15(13-31-16)14(3)4;3*1-2/h9-10,13-14,22,27H,7-8,11-12H2,1-6H3,(H,23,25);3*1-2H3/b17-9+,20-19-;;;
InChIKeyPELDZZWAICRXKU-CEXHGKNDSA-N
MW589.87 g/mol
LogP5.96
Rot. Bonds11

About ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide

ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide (PubChem CID 142883190) has the molecular formula C27H51N5O5S2 and a molecular weight of 589.87 g/mol. Its IUPAC name is ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide.

Molecular Properties

Compound Nameethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide
PubChem CID142883190
Molecular FormulaC27H51N5O5S2
Molecular Weight589.87 g/mol
Exact Mass589.33
IUPAC Nameethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide
SMILESCC.CC.CC.CC/C=C(NCC1=NS(=O)N=C1NCc1cc(C(C)C)co1)\C(O)=C(/CC)S(=O)(=O)N(C)C
InChIInChI=1S/C21H33N5O5S2.3C2H6/c1-7-9-17(20(27)19(8-2)33(29,30)26(5)6)22-12-18-21(25-32(28)24-18)23-11-16-10-15(13-31-16)14(3)4;3*1-2/h9-10,13-14,22,27H,7-8,11-12H2,1-6H3,(H,23,25);3*1-2H3/b17-9+,20-19-;;;
InChIKeyPELDZZWAICRXKU-CEXHGKNDSA-N
XLogP5.96
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide?
The IUPAC name of ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide (CID 142883190) is ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide.
What is the SMILES notation for ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide?
The canonical SMILES for ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide is CC.CC.CC.CC/C=C(NCC1=NS(=O)N=C1NCc1cc(C(C)C)co1)\C(O)=C(/CC)S(=O)(=O)N(C)C.
What is the InChIKey of ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide?
The InChIKey is PELDZZWAICRXKU-CEXHGKNDSA-N. The full InChI is InChI=1S/C21H33N5O5S2.3C2H6/c1-7-9-17(20(27)19(8-2)33(29,30)26(5)6)22-12-18-21(25-32(28)24-18)23-11-16-10-15(13-31-16)14(3)4;3*1-2/h9-10,13-14,22,27H,7-8,11-12H2,1-6H3,(H,23,25);3*1-2H3/b17-9+,20-19-;;;.
What are the key properties of ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide?
ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide has a molecular weight of 589.87 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-4-hydroxy-N,N-dimethyl-5-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]octa-3,5-diene-3-sulfonamide is sourced from PubChem (CID 142883190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).