1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

C23H26Cl2FN5O2S — CID 87481443

IUPAC1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCC(Oc1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2FN5O2S/c1-14(20-17(26)5-4-16(24)21(20)25)33-15-3-6-18-19(13-15)34-23(28-18)29-22(32)27-7-8-31-11-9-30(2)10-12-31/h3-6,13-14H,7-12H2,1-2H3,(H2,27,28,29,32)
InChIKeyOLYITTZOQZWEQC-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.25
Rot. Bonds7

About 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 87481443) has the molecular formula C23H26Cl2FN5O2S and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID87481443
Molecular FormulaC23H26Cl2FN5O2S
Molecular Weight526.47 g/mol
Exact Mass525.12
IUPAC Name1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCC(Oc1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2FN5O2S/c1-14(20-17(26)5-4-16(24)21(20)25)33-15-3-6-18-19(13-15)34-23(28-18)29-22(32)27-7-8-31-11-9-30(2)10-12-31/h3-6,13-14H,7-12H2,1-2H3,(H2,27,28,29,32)
InChIKeyOLYITTZOQZWEQC-UHFFFAOYSA-N
XLogP5.25
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 91065996
1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
CID 86646942
1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 87480343
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
CID 87480518
1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87481063
[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 87481443) is 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is CC(Oc1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1)c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is OLYITTZOQZWEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O2S/c1-14(20-17(26)5-4-16(24)21(20)25)33-15-3-6-18-19(13-15)34-23(28-18)29-22(32)27-7-8-31-11-9-30(2)10-12-31/h3-6,13-14H,7-12H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 526.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 87481443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).