prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

C16H15N3O5S — CID 54224702

IUPACprop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESC=CCOC(=O)C(N=O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H15N3O5S/c1-2-8-23-14(20)13(19-22)12-10-25-15(17-12)18-16(21)24-9-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2,(H,17,18,21)
InChIKeyQFAQTOWAUBETBN-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.43
Rot. Bonds8

About prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 54224702) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID54224702
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameprop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESC=CCOC(=O)C(N=O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H15N3O5S/c1-2-8-23-14(20)13(19-22)12-10-25-15(17-12)18-16(21)24-9-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2,(H,17,18,21)
InChIKeyQFAQTOWAUBETBN-UHFFFAOYSA-N
XLogP3.43
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87641896
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate
CID 101202267
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 13336781
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 135386932

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 54224702) is prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is C=CCOC(=O)C(N=O)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is QFAQTOWAUBETBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-8-23-14(20)13(19-22)12-10-25-15(17-12)18-16(21)24-9-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2,(H,17,18,21).
What are the key properties of prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 361.38 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-nitroso-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 54224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).