methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C22H24N4O6S — CID 169151279

IUPACmethyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C22H24N4O6S/c1-12(17(27)24-13(2)20(29)31-6)23-18(28)16-11-33-19(26-16)14-7-9-15(10-8-14)25-21(30)32-22(3,4)5/h7-11H,1-2H2,3-6H3,(H,23,28)(H,24,27)(H,25,30)
InChIKeyPLCMNJJMFVQWQU-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 169151279) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID169151279
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Namemethyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C22H24N4O6S/c1-12(17(27)24-13(2)20(29)31-6)23-18(28)16-11-33-19(26-16)14-7-9-15(10-8-14)25-21(30)32-22(3,4)5/h7-11H,1-2H2,3-6H3,(H,23,28)(H,24,27)(H,25,30)
InChIKeyPLCMNJJMFVQWQU-UHFFFAOYSA-N
XLogP3.20
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
CID 169151402
tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970305
tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 169151178
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151437
methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate
CID 169151256
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 170970035
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970176
N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46584667
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 169151279) is methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is PLCMNJJMFVQWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-12(17(27)24-13(2)20(29)31-6)23-18(28)16-11-33-19(26-16)14-7-9-15(10-8-14)25-21(30)32-22(3,4)5/h7-11H,1-2H2,3-6H3,(H,23,28)(H,24,27)(H,25,30).
What are the key properties of methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 472.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 169151279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).