4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate

C16H15N2O4S- — CID 170493778

IUPAC4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate
SMILESO=C(NCCC=Cc1csc(C(=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-15(20)14-18-13(11-23-14)8-4-5-9-17-16(21)22-10-12-6-2-1-3-7-12/h1-4,6-8,11H,5,9-10H2,(H,17,21)(H,19,20)/p-1
InChIKeyVYRAWXXXRKKYSF-UHFFFAOYSA-M
MW331.37 g/mol
LogP1.84
Rot. Bonds7

About 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate

4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate (PubChem CID 170493778) has the molecular formula C16H15N2O4S- and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate
PubChem CID170493778
Molecular FormulaC16H15N2O4S-
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate
SMILESO=C(NCCC=Cc1csc(C(=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-15(20)14-18-13(11-23-14)8-4-5-9-17-16(21)22-10-12-6-2-1-3-7-12/h1-4,6-8,11H,5,9-10H2,(H,17,21)(H,19,20)/p-1
InChIKeyVYRAWXXXRKKYSF-UHFFFAOYSA-M
XLogP1.84
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170494416
methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
CID 170494480
benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate
CID 170494830
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202

Frequently Asked Questions

What is the IUPAC name of 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate (CID 170493778) is 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate is O=C(NCCC=Cc1csc(C(=O)[O-])n1)OCc1ccccc1.
What is the InChIKey of 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate?
The InChIKey is VYRAWXXXRKKYSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O4S/c19-15(20)14-18-13(11-23-14)8-4-5-9-17-16(21)22-10-12-6-2-1-3-7-12/h1-4,6-8,11H,5,9-10H2,(H,17,21)(H,19,20)/p-1.
What are the key properties of 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate?
4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 170493778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).