methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate

C17H17NO3S — CID 12066527

IUPACmethyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccccc1N=S(C)(=O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-21-17(19)13-12-14-8-6-7-11-16(14)18-22(2,20)15-9-4-3-5-10-15/h3-13H,1-2H3/b13-12-
InChIKeyIBHAKWQMPOVXAW-SEYXRHQNSA-N
MW315.39 g/mol
LogP3.66
Rot. Bonds4

About methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate

methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate (PubChem CID 12066527) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
PubChem CID12066527
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccccc1N=S(C)(=O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-21-17(19)13-12-14-8-6-7-11-16(14)18-22(2,20)15-9-4-3-5-10-15/h3-13H,1-2H3/b13-12-
InChIKeyIBHAKWQMPOVXAW-SEYXRHQNSA-N
XLogP3.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 73080445
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CID 11321421
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
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methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate (CID 12066527) is methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate is COC(=O)/C=C\c1ccccc1N=S(C)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate?
The InChIKey is IBHAKWQMPOVXAW-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-17(19)13-12-14-8-6-7-11-16(14)18-22(2,20)15-9-4-3-5-10-15/h3-13H,1-2H3/b13-12-.
What are the key properties of methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate?
methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 12066527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).