methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate

C22H19ClN4O5S — CID 23560793

IUPACmethyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc(N)s1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H19ClN4O5S/c1-32-21(31)18(9-15-11-26-22(24)33-15)27-20(30)16-6-5-13(8-17(16)23)19(29)25-10-12-3-2-4-14(28)7-12/h2-9,11,28H,10H2,1H3,(H2,24,26)(H,25,29)(H,27,30)/b18-9-
InChIKeyVAOVDPQOJXNLKC-NVMNQCDNSA-N
MW486.94 g/mol
LogP2.96
Rot. Bonds7

About methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate

methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate (PubChem CID 23560793) has the molecular formula C22H19ClN4O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
PubChem CID23560793
Molecular FormulaC22H19ClN4O5S
Molecular Weight486.94 g/mol
Exact Mass486.08
IUPAC Namemethyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc(N)s1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H19ClN4O5S/c1-32-21(31)18(9-15-11-26-22(24)33-15)27-20(30)16-6-5-13(8-17(16)23)19(29)25-10-12-3-2-4-14(28)7-12/h2-9,11,28H,10H2,1H3,(H2,24,26)(H,25,29)(H,27,30)/b18-9-
InChIKeyVAOVDPQOJXNLKC-NVMNQCDNSA-N
XLogP2.96
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 70028328
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
CID 70027299
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid
CID 70030291
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 70028702
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70028015
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate (CID 23560793) is methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1cnc(N)s1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl.
What is the InChIKey of methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The InChIKey is VAOVDPQOJXNLKC-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H19ClN4O5S/c1-32-21(31)18(9-15-11-26-22(24)33-15)27-20(30)16-6-5-13(8-17(16)23)19(29)25-10-12-3-2-4-14(28)7-12/h2-9,11,28H,10H2,1H3,(H2,24,26)(H,25,29)(H,27,30)/b18-9-.
What are the key properties of methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate has a molecular weight of 486.94 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 23560793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).