ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide

C12H19BrN4O2S — CID 18322990

IUPACethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1
InChIInChI=1S/C12H18N4O2S.BrH/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14;/h7H,2-6H2,1H3,(H4,13,14,15,16);1H
InChIKeyVNUOWLZIQBNXQW-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.46
Rot. Bonds4

About ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide

ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide (PubChem CID 18322990) has the molecular formula C12H19BrN4O2S and a molecular weight of 363.28 g/mol. Its IUPAC name is ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide
PubChem CID18322990
Molecular FormulaC12H19BrN4O2S
Molecular Weight363.28 g/mol
Exact Mass362.04
IUPAC Nameethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1
InChIInChI=1S/C12H18N4O2S.BrH/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14;/h7H,2-6H2,1H3,(H4,13,14,15,16);1H
InChIKeyVNUOWLZIQBNXQW-UHFFFAOYSA-N
XLogP2.46
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide?
The IUPAC name of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide (CID 18322990) is ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide?
The canonical SMILES for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide is Br.CCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1.
What is the InChIKey of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide?
The InChIKey is VNUOWLZIQBNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S.BrH/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14;/h7H,2-6H2,1H3,(H4,13,14,15,16);1H.
What are the key properties of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide?
ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide has a molecular weight of 363.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate;hydrobromide is sourced from PubChem (CID 18322990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).