methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate

C27H33ClN6S — CID 142252209

IUPACmethyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(C2C(/N=C/C=C)=C(CC)C=C(Cn3ccnc3C)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C27H33ClN6S/c1-5-9-31-25-20(6-2)16-21(18-34-11-10-30-19(34)3)24-17-22(28)7-8-23(24)26(25)32-12-14-33(15-13-32)27(29)35-4/h5,7-11,16-17,26,29H,1,6,12-15,18H2,2-4H3/b29-27-,31-9+
InChIKeyWCXHKZHZOGXFRT-ORNOZRDXSA-N
MW509.12 g/mol
LogP5.82
Rot. Bonds6

About methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate

methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate (PubChem CID 142252209) has the molecular formula C27H33ClN6S and a molecular weight of 509.12 g/mol. Its IUPAC name is methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate
PubChem CID142252209
Molecular FormulaC27H33ClN6S
Molecular Weight509.12 g/mol
Exact Mass508.22
IUPAC Namemethyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(C2C(/N=C/C=C)=C(CC)C=C(Cn3ccnc3C)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C27H33ClN6S/c1-5-9-31-25-20(6-2)16-21(18-34-11-10-30-19(34)3)24-17-22(28)7-8-23(24)26(25)32-12-14-33(15-13-32)27(29)35-4/h5,7-11,16-17,26,29H,1,6,12-15,18H2,2-4H3/b29-27-,31-9+
InChIKeyWCXHKZHZOGXFRT-ORNOZRDXSA-N
XLogP5.82
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate?
The IUPAC name of methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate (CID 142252209) is methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate.
What is the SMILES notation for methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate?
The canonical SMILES for methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate is [H]/N=C(\SC)N1CCN(C2C(/N=C/C=C)=C(CC)C=C(Cn3ccnc3C)c3cc(Cl)ccc32)CC1.
What is the InChIKey of methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate?
The InChIKey is WCXHKZHZOGXFRT-ORNOZRDXSA-N. The full InChI is InChI=1S/C27H33ClN6S/c1-5-9-31-25-20(6-2)16-21(18-34-11-10-30-19(34)3)24-17-22(28)7-8-23(24)26(25)32-12-14-33(15-13-32)27(29)35-4/h5,7-11,16-17,26,29H,1,6,12-15,18H2,2-4H3/b29-27-,31-9+.
What are the key properties of methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate?
methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate has a molecular weight of 509.12 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloro-7-ethyl-9-[(2-methylimidazol-1-yl)methyl]-6-(prop-2-enylideneamino)-5H-benzo[7]annulen-5-yl]piperazine-1-carboximidothioate is sourced from PubChem (CID 142252209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).