(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea

C21H19F2N3O4S — CID 24852055

IUPAC(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccccc1CN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O4S/c1-13-11-26(15-8-9-17-18(10-15)30-21(22,23)29-17)20(31-13)24-19(27)25(2)12-14-6-4-5-7-16(14)28-3/h4-11H,12H2,1-3H3/b24-20-
InChIKeyPDJVYGSUAIQCMA-GFMRDNFCSA-N
MW447.46 g/mol
LogP4.33
Rot. Bonds4

About (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea (PubChem CID 24852055) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea
PubChem CID24852055
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccccc1CN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O4S/c1-13-11-26(15-8-9-17-18(10-15)30-21(22,23)29-17)20(31-13)24-19(27)25(2)12-14-6-4-5-7-16(14)28-3/h4-11H,12H2,1-3H3/b24-20-
InChIKeyPDJVYGSUAIQCMA-GFMRDNFCSA-N
XLogP4.33
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea (CID 24852055) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea is COc1ccccc1CN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is PDJVYGSUAIQCMA-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-13-11-26(15-8-9-17-18(10-15)30-21(22,23)29-17)20(31-13)24-19(27)25(2)12-14-6-4-5-7-16(14)28-3/h4-11H,12H2,1-3H3/b24-20-.
What are the key properties of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea?
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 447.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-[(2-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 24852055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).