(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

C21H17F4N3O4S — CID 24852632

IUPAC(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C21H17F4N3O4S/c1-12-10-28(14-7-8-16-17(9-14)32-21(24,25)20(22,23)31-16)19(33-12)27-18(30)26-15(11-29)13-5-3-2-4-6-13/h2-10,15,29H,11H2,1H3,(H,26,30)/b27-19-/t15-/m1/s1
InChIKeyUDIATZLRFSVYEB-PZYRRFEBSA-N
MW483.44 g/mol
LogP4.15
Rot. Bonds4

About (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24852632) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
PubChem CID24852632
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C21H17F4N3O4S/c1-12-10-28(14-7-8-16-17(9-14)32-21(24,25)20(22,23)31-16)19(33-12)27-18(30)26-15(11-29)13-5-3-2-4-6-13/h2-10,15,29H,11H2,1H3,(H,26,30)/b27-19-/t15-/m1/s1
InChIKeyUDIATZLRFSVYEB-PZYRRFEBSA-N
XLogP4.15
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 24852632) is (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](CO)c2ccccc2)s1.
What is the InChIKey of (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is UDIATZLRFSVYEB-PZYRRFEBSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c1-12-10-28(14-7-8-16-17(9-14)32-21(24,25)20(22,23)31-16)19(33-12)27-18(30)26-15(11-29)13-5-3-2-4-6-13/h2-10,15,29H,11H2,1H3,(H,26,30)/b27-19-/t15-/m1/s1.
What are the key properties of (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 483.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24852632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).