(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea

C23H27F2N3O2S — CID 87181471

IUPAC(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea
SMILESCOCCn1cc(-c2ccc(F)cc2F)s/c1=N\C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H27F2N3O2S/c1-30-5-4-28-12-20(18-3-2-17(24)11-19(18)25)31-23(28)27-22(29)26-21-15-7-13-6-14(9-15)10-16(21)8-13/h2-3,11-16,21H,4-10H2,1H3,(H,26,29)/b27-23-
InChIKeyYDDIXEVVWUIDLO-VYIQYICTSA-N
MW447.55 g/mol
LogP4.58
Rot. Bonds5

About (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea

(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 87181471) has the molecular formula C23H27F2N3O2S and a molecular weight of 447.55 g/mol. Its IUPAC name is (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea
PubChem CID87181471
Molecular FormulaC23H27F2N3O2S
Molecular Weight447.55 g/mol
Exact Mass447.18
IUPAC Name(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea
SMILESCOCCn1cc(-c2ccc(F)cc2F)s/c1=N\C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H27F2N3O2S/c1-30-5-4-28-12-20(18-3-2-17(24)11-19(18)25)31-23(28)27-22(29)26-21-15-7-13-6-14(9-15)10-16(21)8-13/h2-3,11-16,21H,4-10H2,1H3,(H,26,29)/b27-23-
InChIKeyYDDIXEVVWUIDLO-VYIQYICTSA-N
XLogP4.58
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea (CID 87181471) is (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea is COCCn1cc(-c2ccc(F)cc2F)s/c1=N\C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is YDDIXEVVWUIDLO-VYIQYICTSA-N. The full InChI is InChI=1S/C23H27F2N3O2S/c1-30-5-4-28-12-20(18-3-2-17(24)11-19(18)25)31-23(28)27-22(29)26-21-15-7-13-6-14(9-15)10-16(21)8-13/h2-3,11-16,21H,4-10H2,1H3,(H,26,29)/b27-23-.
What are the key properties of (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea?
(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 447.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 87181471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).