methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate

C16H13N3O4S — CID 130257295

IUPACmethyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESC#C/C=C\C=C(/N)C(=O)c1sc(NC(=O)OC)nc1-c1ccco1
InChIInChI=1S/C16H13N3O4S/c1-3-4-5-7-10(17)13(20)14-12(11-8-6-9-23-11)18-15(24-14)19-16(21)22-2/h1,4-9H,17H2,2H3,(H,18,19,21)/b5-4-,10-7-
InChIKeyPDFCPTXPYLOODI-WKBXPBOGSA-N
MW343.36 g/mol
LogP2.80
Rot. Bonds5

About methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate

methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 130257295) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID130257295
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Namemethyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESC#C/C=C\C=C(/N)C(=O)c1sc(NC(=O)OC)nc1-c1ccco1
InChIInChI=1S/C16H13N3O4S/c1-3-4-5-7-10(17)13(20)14-12(11-8-6-9-23-11)18-15(24-14)19-16(21)22-2/h1,4-9H,17H2,2H3,(H,18,19,21)/b5-4-,10-7-
InChIKeyPDFCPTXPYLOODI-WKBXPBOGSA-N
XLogP2.80
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate (CID 130257295) is methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate is C#C/C=C\C=C(/N)C(=O)c1sc(NC(=O)OC)nc1-c1ccco1.
What is the InChIKey of methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is PDFCPTXPYLOODI-WKBXPBOGSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-3-4-5-7-10(17)13(20)14-12(11-8-6-9-23-11)18-15(24-14)19-16(21)22-2/h1,4-9H,17H2,2H3,(H,18,19,21)/b5-4-,10-7-.
What are the key properties of methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 343.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynoyl]-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 130257295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).