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

C16H17ClN2O4S — CID 71451134

IUPACmethyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CS/C(=N/C(C)=O)NC(C)=O
InChIInChI=1S/C16H17ClN2O4S/c1-10(20)18-16(19-11(2)21)24-9-13(15(22)23-3)8-12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3,(H,18,19,20,21)/b13-8+
InChIKeyQHKVRMNVPNNUKZ-MDWZMJQESA-N
MW368.84 g/mol
LogP2.67
Rot. Bonds4

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

methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate (PubChem CID 71451134) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
PubChem CID71451134
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Namemethyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CS/C(=N/C(C)=O)NC(C)=O
InChIInChI=1S/C16H17ClN2O4S/c1-10(20)18-16(19-11(2)21)24-9-13(15(22)23-3)8-12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3,(H,18,19,20,21)/b13-8+
InChIKeyQHKVRMNVPNNUKZ-MDWZMJQESA-N
XLogP2.67
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.67
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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Related Compounds

methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide
CID 71452957
methyl (Z)-2-[[(Z)-N,N'-diacetylcarbamimidoyl]sulfanylmethyl]-3-phenyl-prop-2-enoate
CID 71456461
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
CID 71452958
(E)-3-(2-chlorophenyl)-2-[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]prop-2-enoate
CID 1868172
methyl (Z)-2-(carbamoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
CID 42597819
methyl (E)-4-[(2-chlorophenyl)methylsulfanylcarbonylamino]-4-oxobut-2-enoate
CID 101618958
methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780481
2-[(2-Chlorobenzyl)sulfanyl]-6-(methoxymethyl)-4-pyrimidinol
CID 135907581
2-[(2-Chlorobenzyl)sulfanyl]-6-(methoxymethyl)-5-methyl-4-pyrimidinol
CID 136187193

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate (CID 71451134) is methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate is COC(=O)/C(=C/c1ccccc1Cl)CS/C(=N/C(C)=O)NC(C)=O.
What is the InChIKey of methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The InChIKey is QHKVRMNVPNNUKZ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-10(20)18-16(19-11(2)21)24-9-13(15(22)23-3)8-12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3,(H,18,19,20,21)/b13-8+.
What are the key properties of methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate has a molecular weight of 368.84 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-chlorophenyl)-2-[(N,N'-diacetylcarbamimidoyl)sulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 71451134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).