methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate

C30H27N5O6S2 — CID 21358073

IUPACmethyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)cc1
InChIInChI=1S/C30H27N5O6S2/c1-38-22-13-20(14-23(39-2)24(22)40-3)33-30-35-26(31)25(43-30)28-34-21(15-42-28)18-6-5-7-19(12-18)32-27(36)16-8-10-17(11-9-16)29(37)41-4/h5-15H,31H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyLCTSAIPEYSYRGC-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.32
Rot. Bonds10

About methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate

methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate (PubChem CID 21358073) has the molecular formula C30H27N5O6S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
PubChem CID21358073
Molecular FormulaC30H27N5O6S2
Molecular Weight617.71 g/mol
Exact Mass617.14
IUPAC Namemethyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)cc1
InChIInChI=1S/C30H27N5O6S2/c1-38-22-13-20(14-23(39-2)24(22)40-3)33-30-35-26(31)25(43-30)28-34-21(15-42-28)18-6-5-7-19(12-18)32-27(36)16-8-10-17(11-9-16)29(37)41-4/h5-15H,31H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyLCTSAIPEYSYRGC-UHFFFAOYSA-N
XLogP6.32
TPSA146.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
CID 135796505
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 21358176
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21357795
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate (CID 21358073) is methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate?
The InChIKey is LCTSAIPEYSYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6S2/c1-38-22-13-20(14-23(39-2)24(22)40-3)33-30-35-26(31)25(43-30)28-34-21(15-42-28)18-6-5-7-19(12-18)32-27(36)16-8-10-17(11-9-16)29(37)41-4/h5-15H,31H2,1-4H3,(H,32,36)(H,33,35).
What are the key properties of methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate?
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate has a molecular weight of 617.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 21358073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).