ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

C20H24N6O6S2 — CID 167662951

IUPACethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)/C(=C/c1cnc(COC)s1)N=[N+]=[N-].CCOC(=O)c1cc2sc(COC)nc2[nH]1
InChIInChI=1S/C10H12N4O3S.C10H12N2O3S/c1-3-17-10(15)8(13-14-11)4-7-5-12-9(18-7)6-16-2;1-3-15-10(13)6-4-7-9(11-6)12-8(16-7)5-14-2/h4-5H,3,6H2,1-2H3;4,11H,3,5H2,1-2H3/b8-4-;
InChIKeySFCHGYKWNHEXEC-ZYFYRQFPSA-N
MW508.58 g/mol
LogP4.45
Rot. Bonds10

About ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 167662951) has the molecular formula C20H24N6O6S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID167662951
Molecular FormulaC20H24N6O6S2
Molecular Weight508.58 g/mol
Exact Mass508.12
IUPAC Nameethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)/C(=C/c1cnc(COC)s1)N=[N+]=[N-].CCOC(=O)c1cc2sc(COC)nc2[nH]1
InChIInChI=1S/C10H12N4O3S.C10H12N2O3S/c1-3-17-10(15)8(13-14-11)4-7-5-12-9(18-7)6-16-2;1-3-15-10(13)6-4-7-9(11-6)12-8(16-7)5-14-2/h4-5H,3,6H2,1-2H3;4,11H,3,5H2,1-2H3/b8-4-;
InChIKeySFCHGYKWNHEXEC-ZYFYRQFPSA-N
XLogP4.45
TPSA161.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (CID 167662951) is ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is CCOC(=O)/C(=C/c1cnc(COC)s1)N=[N+]=[N-].CCOC(=O)c1cc2sc(COC)nc2[nH]1.
What is the InChIKey of ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is SFCHGYKWNHEXEC-ZYFYRQFPSA-N. The full InChI is InChI=1S/C10H12N4O3S.C10H12N2O3S/c1-3-17-10(15)8(13-14-11)4-7-5-12-9(18-7)6-16-2;1-3-15-10(13)6-4-7-9(11-6)12-8(16-7)5-14-2/h4-5H,3,6H2,1-2H3;4,11H,3,5H2,1-2H3/b8-4-;.
What are the key properties of ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 167662951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).