(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

C14H13N3O3S — CID 115342282

IUPAC(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1nc(N)sc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H13N3O3S/c1-8-12(21-14(15)16-8)13(20)17-10-5-2-9(3-6-10)4-7-11(18)19/h2-7H,1H3,(H2,15,16)(H,17,20)(H,18,19)/b7-4+
InChIKeyBCXSQGIDFLBSKB-QPJJXVBHSA-N
MW303.34 g/mol
LogP2.38
Rot. Bonds4

About (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115342282) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115342282
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1nc(N)sc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H13N3O3S/c1-8-12(21-14(15)16-8)13(20)17-10-5-2-9(3-6-10)4-7-11(18)19/h2-7H,1H3,(H2,15,16)(H,17,20)(H,18,19)/b7-4+
InChIKeyBCXSQGIDFLBSKB-QPJJXVBHSA-N
XLogP2.38
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 735558
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
2-amino-N-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794412
(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 43654539
2-amino-4-methyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 62792729
2-amino-N-[4-(2-hydroxyethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55116150
2-amino-N-[4-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 62794096
2-amino-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide
CID 62794262
2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 62793257
2-amino-N-[4-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 62793426
ethyl (E)-3-[4-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27054734
2-amino-N-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793227

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115342282) is (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1nc(N)sc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is BCXSQGIDFLBSKB-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-12(21-14(15)16-8)13(20)17-10-5-2-9(3-6-10)4-7-11(18)19/h2-7H,1H3,(H2,15,16)(H,17,20)(H,18,19)/b7-4+.
What are the key properties of (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).