3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea

C20H17ClF2N4O2S2 — CID 177198333

IUPAC3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cc(F)cc(Cl)c2)s1)c1ccc(F)c(SNC2CC2)c1
InChIInChI=1S/C20H17ClF2N4O2S2/c1-27(14-4-5-16(23)17(9-14)31-26-13-2-3-13)20(28)25-19-24-10-18(30-19)29-15-7-11(21)6-12(22)8-15/h4-10,13,26H,2-3H2,1H3,(H,24,25,28)
InChIKeyHZDHAGWJSPFVHU-UHFFFAOYSA-N
MW482.97 g/mol
LogP6.29
Rot. Bonds7

About 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea

3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea (PubChem CID 177198333) has the molecular formula C20H17ClF2N4O2S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea
PubChem CID177198333
Molecular FormulaC20H17ClF2N4O2S2
Molecular Weight482.97 g/mol
Exact Mass482.04
IUPAC Name3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cc(F)cc(Cl)c2)s1)c1ccc(F)c(SNC2CC2)c1
InChIInChI=1S/C20H17ClF2N4O2S2/c1-27(14-4-5-16(23)17(9-14)31-26-13-2-3-13)20(28)25-19-24-10-18(30-19)29-15-7-11(21)6-12(22)8-15/h4-10,13,26H,2-3H2,1H3,(H,24,25,28)
InChIKeyHZDHAGWJSPFVHU-UHFFFAOYSA-N
XLogP6.29
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea?
The IUPAC name of 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea (CID 177198333) is 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea.
What is the SMILES notation for 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea?
The canonical SMILES for 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea is CN(C(=O)Nc1ncc(Oc2cc(F)cc(Cl)c2)s1)c1ccc(F)c(SNC2CC2)c1.
What is the InChIKey of 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea?
The InChIKey is HZDHAGWJSPFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2S2/c1-27(14-4-5-16(23)17(9-14)31-26-13-2-3-13)20(28)25-19-24-10-18(30-19)29-15-7-11(21)6-12(22)8-15/h4-10,13,26H,2-3H2,1H3,(H,24,25,28).
What are the key properties of 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea?
3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea has a molecular weight of 482.97 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 177198333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).