3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

C14H13N3O3S — CID 76905993

IUPAC3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCc1nnsc1C(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-13(21-17-16-9)14(20)15-8-11-4-2-10(3-5-11)6-7-12(18)19/h2-7H,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyROFTWZRVYKMYPJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.87
Rot. Bonds5

About 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76905993) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76905993
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCc1nnsc1C(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-13(21-17-16-9)14(20)15-8-11-4-2-10(3-5-11)6-7-12(18)19/h2-7H,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyROFTWZRVYKMYPJ-UHFFFAOYSA-N
XLogP1.87
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 7576735
N-[(3,4-dichlorophenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 70605698
4-methyl-N-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]thiadiazole-5-carboxamide
CID 19782055
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]thiadiazole-5-carboxamide
CID 100748542
N-[2-(3,4-dimethylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 51585981
N-ethyl-4-methylthiadiazole-5-carboxamide
CID 60660728
(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013
4-methyl-N-[(5-methyl-1,2-oxazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 119101570
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77059672
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 122354245
(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
CID 113374831

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76905993) is 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is Cc1nnsc1C(=O)NCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is ROFTWZRVYKMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-13(21-17-16-9)14(20)15-8-11-4-2-10(3-5-11)6-7-12(18)19/h2-7H,8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76905993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).