3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H13N3O3S — CID 77135081

IUPAC3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ncsc1CNC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H13N3O3S/c1-9-12(21-8-17-9)7-16-14(20)11-4-5-15-6-10(11)2-3-13(18)19/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyCTJOMCDUWNVMBF-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.87
Rot. Bonds5

About 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135081) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID77135081
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ncsc1CNC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H13N3O3S/c1-9-12(21-8-17-9)7-16-14(20)11-4-5-15-6-10(11)2-3-13(18)19/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyCTJOMCDUWNVMBF-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

2,6-dichloro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 113232226
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 80743895
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
2-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 55171879
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]furan-3-carboxamide
CID 106853946
5-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 55171882
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
5-chloro-2-iodo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 113231985
2-bromo-4-chloro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 113257504
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 77135081) is 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is Cc1ncsc1CNC(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CTJOMCDUWNVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-12(21-8-17-9)7-16-14(20)11-4-5-15-6-10(11)2-3-13(18)19/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]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-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).