[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea

C21H30N2O6S — CID 143570923

IUPAC[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea
SMILESC/C=C(C)\C(Cc1ccc(NC(N)=O)cc1)=C(/C)O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30N2O6S/c1-4-11(2)15(9-13-5-7-14(8-6-13)23-21(22)28)12(3)29-20-19(27)18(26)17(25)16(10-24)30-20/h4-8,16-20,24-27H,9-10H2,1-3H3,(H3,22,23,28)/b11-4-,15-12+/t16-,17-,18+,19-,20-/m1/s1
InChIKeyFINACQYGYQFWRJ-NWEJMBOBSA-N
MW438.55 g/mol
LogP1.49
Rot. Bonds7

About [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea

[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea (PubChem CID 143570923) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea.

Molecular Properties

Compound Name[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea
PubChem CID143570923
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea
SMILESC/C=C(C)\C(Cc1ccc(NC(N)=O)cc1)=C(/C)O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30N2O6S/c1-4-11(2)15(9-13-5-7-14(8-6-13)23-21(22)28)12(3)29-20-19(27)18(26)17(25)16(10-24)30-20/h4-8,16-20,24-27H,9-10H2,1-3H3,(H3,22,23,28)/b11-4-,15-12+/t16-,17-,18+,19-,20-/m1/s1
InChIKeyFINACQYGYQFWRJ-NWEJMBOBSA-N
XLogP1.49
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 51.49
H-Bond Donors ≤ 56
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 [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea?
The IUPAC name of [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea (CID 143570923) is [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea.
What is the SMILES notation for [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea?
The canonical SMILES for [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea is C/C=C(C)\C(Cc1ccc(NC(N)=O)cc1)=C(/C)O[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea?
The InChIKey is FINACQYGYQFWRJ-NWEJMBOBSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-4-11(2)15(9-13-5-7-14(8-6-13)23-21(22)28)12(3)29-20-19(27)18(26)17(25)16(10-24)30-20/h4-8,16-20,24-27H,9-10H2,1-3H3,(H3,22,23,28)/b11-4-,15-12+/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea?
[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea has a molecular weight of 438.55 g/mol, XLogP of 1.49, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea is sourced from PubChem (CID 143570923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).