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

C16H17F2N3O3S — CID 24851693

IUPAC(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)C(C)C)s1
InChIInChI=1S/C16H17F2N3O3S/c1-9(2)20(4)14(22)19-15-21(8-10(3)25-15)11-5-6-12-13(7-11)24-16(17,18)23-12/h5-9H,1-4H3/b19-15-
InChIKeyKHULGJJUPXNSQR-CYVLTUHYSA-N
MW369.39 g/mol
LogP3.53
Rot. Bonds2

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

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea (PubChem CID 24851693) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 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-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea
PubChem CID24851693
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)C(C)C)s1
InChIInChI=1S/C16H17F2N3O3S/c1-9(2)20(4)14(22)19-15-21(8-10(3)25-15)11-5-6-12-13(7-11)24-16(17,18)23-12/h5-9H,1-4H3/b19-15-
InChIKeyKHULGJJUPXNSQR-CYVLTUHYSA-N
XLogP3.53
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-1-propan-2-ylurea?
The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea (CID 24851693) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea.
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-methyl-1-propan-2-ylurea?
The canonical SMILES for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)C(C)C)s1.
What is the InChIKey of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea?
The InChIKey is KHULGJJUPXNSQR-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-9(2)20(4)14(22)19-15-21(8-10(3)25-15)11-5-6-12-13(7-11)24-16(17,18)23-12/h5-9H,1-4H3/b19-15-.
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-methyl-1-propan-2-ylurea?
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea has a molecular weight of 369.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-1-propan-2-ylurea is sourced from PubChem (CID 24851693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).