(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol

C9H11N5O2S2 — CID 57297838

IUPAC(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)c1ncc(N)s1
InChIInChI=1S/C9H11N5O2S2/c1-2-13-6(14(15)16)4-11-8(13)7(17)9-12-3-5(10)18-9/h3-4,7,17H,2,10H2,1H3
InChIKeyKEAATQWFTNZHOT-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.87
Rot. Bonds4

About (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol

(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol (PubChem CID 57297838) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
PubChem CID57297838
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)c1ncc(N)s1
InChIInChI=1S/C9H11N5O2S2/c1-2-13-6(14(15)16)4-11-8(13)7(17)9-12-3-5(10)18-9/h3-4,7,17H,2,10H2,1H3
InChIKeyKEAATQWFTNZHOT-UHFFFAOYSA-N
XLogP1.87
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
CID 88839911
(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate
CID 57225574
1-[(1-ethyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile
CID 88840210
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
2-nitro-1,3-thiazol-5-amine
CID 15238445
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
CID 21429120
2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
CID 21399790
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol?
The IUPAC name of (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol (CID 57297838) is (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol.
What is the SMILES notation for (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol?
The canonical SMILES for (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol is CCn1c([N+](=O)[O-])cnc1C(S)c1ncc(N)s1.
What is the InChIKey of (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol?
The InChIKey is KEAATQWFTNZHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-2-13-6(14(15)16)4-11-8(13)7(17)9-12-3-5(10)18-9/h3-4,7,17H,2,10H2,1H3.
What are the key properties of (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol?
(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol has a molecular weight of 285.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol is sourced from PubChem (CID 57297838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).