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

C18H16ClN3O4S — CID 155528853

IUPACethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-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/C18H16ClN3O4S/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/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+
InChIKeyFPVYMVYVKQOXGI-ZVBGSRNCSA-N
MW405.86 g/mol
LogP4.22
Rot. Bonds5

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

ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155528853) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155528853
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Nameethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-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/C18H16ClN3O4S/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/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+
InChIKeyFPVYMVYVKQOXGI-ZVBGSRNCSA-N
XLogP4.22
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155529586
ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155534249
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 155540353
methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 155545558
methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155547312
Ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139229519
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 171346108
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
Ethyl 2-{[(4-chloro-2-methylphenoxy)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918
Methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4581310
3-[2-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 9611769
3-(2-Amino-1,3-thiazol-4-yl)-6-chloro-2H-1-benzopyran-2-one
CID 15183637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 155528853) is ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-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-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-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-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FPVYMVYVKQOXGI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/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/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+.
What are the key properties of ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2E)-2-[1-(6-chloro-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 405.86 g/mol, XLogP of 4.22, 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-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).