1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea

C31H30ClN7O2S — CID 129021138

IUPAC1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea
SMILESCCc1cnc2sc3ccc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(O)c(Cl)c5)cc4)cc3n12
InChIInChI=1S/C31H30ClN7O2S/c1-5-21-17-33-30-38(21)24-14-20(10-13-26(24)42-30)34-18-6-8-19(9-7-18)35-29(41)36-28-16-27(31(2,3)4)37-39(28)22-11-12-25(40)23(32)15-22/h6-17,34,40H,5H2,1-4H3,(H2,35,36,41)
InChIKeyHRVIIYGAOWULSX-UHFFFAOYSA-N
MW600.15 g/mol
LogP8.34
Rot. Bonds6

About 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea

1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea (PubChem CID 129021138) has the molecular formula C31H30ClN7O2S and a molecular weight of 600.15 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea
PubChem CID129021138
Molecular FormulaC31H30ClN7O2S
Molecular Weight600.15 g/mol
Exact Mass599.19
IUPAC Name1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea
SMILESCCc1cnc2sc3ccc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(O)c(Cl)c5)cc4)cc3n12
InChIInChI=1S/C31H30ClN7O2S/c1-5-21-17-33-30-38(21)24-14-20(10-13-26(24)42-30)34-18-6-8-19(9-7-18)35-29(41)36-28-16-27(31(2,3)4)37-39(28)22-11-12-25(40)23(32)15-22/h6-17,34,40H,5H2,1-4H3,(H2,35,36,41)
InChIKeyHRVIIYGAOWULSX-UHFFFAOYSA-N
XLogP8.34
TPSA108.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea with MolForge

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Related Compounds

1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021130
2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
CID 118395656
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021148
[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]-(2-methoxyethyl)carbamic acid
CID 134298074
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(4-ethylphenyl)carbamoyl]amino]acetamide
CID 5029193

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea (CID 129021138) is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea is CCc1cnc2sc3ccc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(O)c(Cl)c5)cc4)cc3n12.
What is the InChIKey of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea?
The InChIKey is HRVIIYGAOWULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O2S/c1-5-21-17-33-30-38(21)24-14-20(10-13-26(24)42-30)34-18-6-8-19(9-7-18)35-29(41)36-28-16-27(31(2,3)4)37-39(28)22-11-12-25(40)23(32)15-22/h6-17,34,40H,5H2,1-4H3,(H2,35,36,41).
What are the key properties of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea?
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea has a molecular weight of 600.15 g/mol, XLogP of 8.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[(1-ethylimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]phenyl]urea is sourced from PubChem (CID 129021138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).