ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C18H18ClN3O4S — CID 171354112

IUPACethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)C2Cc3cc(Cl)ccc3OC2=O)nc1C
InChIInChI=1S/C18H18ClN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-7,13H,4,8H2,1-3H3,(H,20,22)/b21-9+
InChIKeyJRUQVGCNIKFIJZ-ZVBGSRNCSA-N
MW407.88 g/mol
LogP3.85
Rot. Bonds5

About ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 171354112) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID171354112
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Nameethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)C2Cc3cc(Cl)ccc3OC2=O)nc1C
InChIInChI=1S/C18H18ClN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-7,13H,4,8H2,1-3H3,(H,20,22)/b21-9+
InChIKeyJRUQVGCNIKFIJZ-ZVBGSRNCSA-N
XLogP3.85
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 171354112) is ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C(\C)C2Cc3cc(Cl)ccc3OC2=O)nc1C.
What is the InChIKey of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JRUQVGCNIKFIJZ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-7,13H,4,8H2,1-3H3,(H,20,22)/b21-9+.
What are the key properties of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[1-(6-chloro-2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171354112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).