methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate

C15H14N2O4S — CID 130256972

IUPACmethyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate
SMILESC/C=C\C=C\C(=O)c1sc(NC(=O)OC)nc1-c1ccco1
InChIInChI=1S/C15H14N2O4S/c1-3-4-5-7-10(18)13-12(11-8-6-9-21-11)16-14(22-13)17-15(19)20-2/h3-9H,1-2H3,(H,16,17,19)/b4-3-,7-5+
InChIKeyLOVRFEVSFNRIMG-QVXLNCAUSA-N
MW318.35 g/mol
LogP3.90
Rot. Bonds5

About methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate

methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 130256972) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID130256972
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Namemethyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate
SMILESC/C=C\C=C\C(=O)c1sc(NC(=O)OC)nc1-c1ccco1
InChIInChI=1S/C15H14N2O4S/c1-3-4-5-7-10(18)13-12(11-8-6-9-21-11)16-14(22-13)17-15(19)20-2/h3-9H,1-2H3,(H,16,17,19)/b4-3-,7-5+
InChIKeyLOVRFEVSFNRIMG-QVXLNCAUSA-N
XLogP3.90
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate (CID 130256972) is methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate is C/C=C\C=C\C(=O)c1sc(NC(=O)OC)nc1-c1ccco1.
What is the InChIKey of methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is LOVRFEVSFNRIMG-QVXLNCAUSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-3-4-5-7-10(18)13-12(11-8-6-9-21-11)16-14(22-13)17-15(19)20-2/h3-9H,1-2H3,(H,16,17,19)/b4-3-,7-5+.
What are the key properties of methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate?
methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 318.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(furan-2-yl)-5-[(2E,4Z)-hexa-2,4-dienoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 130256972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).