ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide

C11H17BrN4O2S — CID 161008267

IUPACethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
SMILESBr.CCOC(=O)[C@H]1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C11H16N4O2S.BrH/c1-2-17-9(16)6-4-3-5-7-8(6)14-11(18-7)15-10(12)13;/h6H,2-5H2,1H3,(H4,12,13,14,15);1H/t6-;/m0./s1
InChIKeyAOAUYBIEOIXKSR-RGMNGODLSA-N
MW349.25 g/mol
LogP1.61
Rot. Bonds3

About ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide

ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide (PubChem CID 161008267) has the molecular formula C11H17BrN4O2S and a molecular weight of 349.25 g/mol. Its IUPAC name is ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
PubChem CID161008267
Molecular FormulaC11H17BrN4O2S
Molecular Weight349.25 g/mol
Exact Mass348.03
IUPAC Nameethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
SMILESBr.CCOC(=O)[C@H]1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C11H16N4O2S.BrH/c1-2-17-9(16)6-4-3-5-7-8(6)14-11(18-7)15-10(12)13;/h6H,2-5H2,1H3,(H4,12,13,14,15);1H/t6-;/m0./s1
InChIKeyAOAUYBIEOIXKSR-RGMNGODLSA-N
XLogP1.61
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.61
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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Related Compounds

ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 166419365
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 113395648
ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104822757
ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 86815985
ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103570054
ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106886066
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106411462
ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103595044
ethyl 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 116705336
[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate
CID 87957103
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
ethyl 2-[(5-methyl-3-pyridinyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 107587125

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide?
The IUPAC name of ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide (CID 161008267) is ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide.
What is the SMILES notation for ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide?
The canonical SMILES for ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide is Br.CCOC(=O)[C@H]1CCCc2sc(N=C(N)N)nc21.
What is the InChIKey of ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide?
The InChIKey is AOAUYBIEOIXKSR-RGMNGODLSA-N. The full InChI is InChI=1S/C11H16N4O2S.BrH/c1-2-17-9(16)6-4-3-5-7-8(6)14-11(18-7)15-10(12)13;/h6H,2-5H2,1H3,(H4,12,13,14,15);1H/t6-;/m0./s1.
What are the key properties of ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide?
ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide has a molecular weight of 349.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide is sourced from PubChem (CID 161008267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).