methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate

C16H18N2O4S — CID 71456461

IUPACmethyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS/C(=N/C(C)=O)NC(C)=O
InChIInChI=1S/C16H18N2O4S/c1-11(19)17-16(18-12(2)20)23-10-14(15(21)22-3)9-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,18,19,20)/b14-9+
InChIKeyCPKFMIGIHMPWIK-NTEUORMPSA-N
MW334.40 g/mol
LogP2.01
Rot. Bonds4

About methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate

methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate (PubChem CID 71456461) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate
PubChem CID71456461
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS/C(=N/C(C)=O)NC(C)=O
InChIInChI=1S/C16H18N2O4S/c1-11(19)17-16(18-12(2)20)23-10-14(15(21)22-3)9-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,18,19,20)/b14-9+
InChIKeyCPKFMIGIHMPWIK-NTEUORMPSA-N
XLogP2.01
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate (CID 71456461) is methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CS/C(=N/C(C)=O)NC(C)=O.
What is the InChIKey of methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate?
The InChIKey is CPKFMIGIHMPWIK-NTEUORMPSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11(19)17-16(18-12(2)20)23-10-14(15(21)22-3)9-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,18,19,20)/b14-9+.
What are the key properties of methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate?
methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate has a molecular weight of 334.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 71456461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).