ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C33H30F2N4O4S2 — CID 121461888

IUPACethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(CC3CC3)c(Cc3ccc(S(N)=O)cc3F)c2-c2ccc(F)c(-c3cccc(OC)c3)c2)n1
InChIInChI=1S/C33H30F2N4O4S2/c1-3-43-32(40)30-18-44-33(37-30)39-31(22-10-12-27(34)25(16-22)20-5-4-6-23(14-20)42-2)26(29(38-39)13-19-7-8-19)15-21-9-11-24(45(36)41)17-28(21)35/h4-6,9-12,14,16-19H,3,7-8,13,15,36H2,1-2H3
InChIKeyDOIKDPOPGOQEAK-UHFFFAOYSA-N
MW648.76 g/mol
LogP6.65
Rot. Bonds11

About ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121461888) has the molecular formula C33H30F2N4O4S2 and a molecular weight of 648.76 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID121461888
Molecular FormulaC33H30F2N4O4S2
Molecular Weight648.76 g/mol
Exact Mass648.17
IUPAC Nameethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(CC3CC3)c(Cc3ccc(S(N)=O)cc3F)c2-c2ccc(F)c(-c3cccc(OC)c3)c2)n1
InChIInChI=1S/C33H30F2N4O4S2/c1-3-43-32(40)30-18-44-33(37-30)39-31(22-10-12-27(34)25(16-22)20-5-4-6-23(14-20)42-2)26(29(38-39)13-19-7-8-19)15-21-9-11-24(45(36)41)17-28(21)35/h4-6,9-12,14,16-19H,3,7-8,13,15,36H2,1-2H3
InChIKeyDOIKDPOPGOQEAK-UHFFFAOYSA-N
XLogP6.65
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 121461634
ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 163407833
2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139319158
2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568306
2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 140913290
4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
CID 139318955
ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 156568250
2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 166971238
CID 162309654
CID 162309654
4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
CID 139319059
ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 145116472
amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-(cyclopropylmethyl)-5-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium
CID 145116572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 121461888) is ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(CC3CC3)c(Cc3ccc(S(N)=O)cc3F)c2-c2ccc(F)c(-c3cccc(OC)c3)c2)n1.
What is the InChIKey of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DOIKDPOPGOQEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O4S2/c1-3-43-32(40)30-18-44-33(37-30)39-31(22-10-12-27(34)25(16-22)20-5-4-6-23(14-20)42-2)26(29(38-39)13-19-7-8-19)15-21-9-11-24(45(36)41)17-28(21)35/h4-6,9-12,14,16-19H,3,7-8,13,15,36H2,1-2H3.
What are the key properties of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 648.76 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(2-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121461888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).