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

C14H13N3O3S — CID 77060560

IUPAC3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)C(=O)c1csnn1
InChIInChI=1S/C14H13N3O3S/c1-17(14(20)12-9-21-16-15-12)8-11-4-2-10(3-5-11)6-7-13(18)19/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyJVLSARBSINSAKJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.91
Rot. Bonds5

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

3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77060560) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID77060560
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)C(=O)c1csnn1
InChIInChI=1S/C14H13N3O3S/c1-17(14(20)12-9-21-16-15-12)8-11-4-2-10(3-5-11)6-7-13(18)19/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyJVLSARBSINSAKJ-UHFFFAOYSA-N
XLogP1.91
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216344
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
N-(2-amino-2-sulfanylideneethyl)-N-methylthiadiazole-4-carboxamide
CID 65216482
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 77060560) is 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)C(=O)c1csnn1.
What is the InChIKey of 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is JVLSARBSINSAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-17(14(20)12-9-21-16-15-12)8-11-4-2-10(3-5-11)6-7-13(18)19/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(thiadiazole-4-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77060560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).