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

C26H27N3O5S — CID 70027299

IUPACmethyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
SMILESCCc1nc(C)c(/C=C(\NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2C)C(=O)OC)s1
InChIInChI=1S/C26H27N3O5S/c1-5-23-28-16(3)22(35-23)13-21(26(33)34-4)29-25(32)20-10-9-18(11-15(20)2)24(31)27-14-17-7-6-8-19(30)12-17/h6-13,30H,5,14H2,1-4H3,(H,27,31)(H,29,32)/b21-13-
InChIKeyUAMVDAYYUWZKTL-BKUYFWCQSA-N
MW493.59 g/mol
LogP3.90
Rot. Bonds8

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

methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate (PubChem CID 70027299) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
PubChem CID70027299
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Namemethyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
SMILESCCc1nc(C)c(/C=C(\NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2C)C(=O)OC)s1
InChIInChI=1S/C26H27N3O5S/c1-5-23-28-16(3)22(35-23)13-21(26(33)34-4)29-25(32)20-10-9-18(11-15(20)2)24(31)27-14-17-7-6-8-19(30)12-17/h6-13,30H,5,14H2,1-4H3,(H,27,31)(H,29,32)/b21-13-
InChIKeyUAMVDAYYUWZKTL-BKUYFWCQSA-N
XLogP3.90
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
(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 (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 23560793
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
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
CID 141037797
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
N-[(3-hydroxyphenyl)methyl]-2,4-dimethylbenzamide
CID 47292289

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate?
The IUPAC name of 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) is methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate is CCc1nc(C)c(/C=C(\NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2C)C(=O)OC)s1.
What is the InChIKey of methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate?
The InChIKey is UAMVDAYYUWZKTL-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-23-28-16(3)22(35-23)13-21(26(33)34-4)29-25(32)20-10-9-18(11-15(20)2)24(31)27-14-17-7-6-8-19(30)12-17/h6-13,30H,5,14H2,1-4H3,(H,27,31)(H,29,32)/b21-13-.
What are the key properties of methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate?
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate has a molecular weight of 493.59 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate is sourced from PubChem (CID 70027299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).