[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate

C18H17NO4S — CID 5347339

IUPAC[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N/OC(=O)c1ccccc1SC
InChIInChI=1S/C18H17NO4S/c1-21-12-7-8-13-15(9-10-22-16(13)11-12)19-23-18(20)14-5-3-4-6-17(14)24-2/h3-8,11H,9-10H2,1-2H3/b19-15-
InChIKeySORKCPAOOWKZRJ-CYVLTUHYSA-N
MW343.40 g/mol
LogP3.76
Rot. Bonds4

About [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate

[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate (PubChem CID 5347339) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
PubChem CID5347339
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N/OC(=O)c1ccccc1SC
InChIInChI=1S/C18H17NO4S/c1-21-12-7-8-13-15(9-10-22-16(13)11-12)19-23-18(20)14-5-3-4-6-17(14)24-2/h3-8,11H,9-10H2,1-2H3/b19-15-
InChIKeySORKCPAOOWKZRJ-CYVLTUHYSA-N
XLogP3.76
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate?
The IUPAC name of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate (CID 5347339) is [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate?
The canonical SMILES for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate is COc1ccc2c(c1)OCC/C2=N/OC(=O)c1ccccc1SC.
What is the InChIKey of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate?
The InChIKey is SORKCPAOOWKZRJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-21-12-7-8-13-15(9-10-22-16(13)11-12)19-23-18(20)14-5-3-4-6-17(14)24-2/h3-8,11H,9-10H2,1-2H3/b19-15-.
What are the key properties of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate?
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate has a molecular weight of 343.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate is sourced from PubChem (CID 5347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).