(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone

C14H10N4O3S2 — CID 133309573

IUPAC(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S2/c1-17-6-4-15-13(17)12(19)9-2-3-11(10(8-9)18(20)21)23-14-16-5-7-22-14/h2-8H,1H3
InChIKeyXOHKMTOECVLPSW-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.17
Rot. Bonds5

About (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone

(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone (PubChem CID 133309573) has the molecular formula C14H10N4O3S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
PubChem CID133309573
Molecular FormulaC14H10N4O3S2
Molecular Weight346.39 g/mol
Exact Mass346.02
IUPAC Name(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S2/c1-17-6-4-15-13(17)12(19)9-2-3-11(10(8-9)18(20)21)23-14-16-5-7-22-14/h2-8H,1H3
InChIKeyXOHKMTOECVLPSW-UHFFFAOYSA-N
XLogP3.17
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
CID 51124763
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone
CID 133309571
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
(1-methylimidazol-2-yl)-(3-nitro-4-quinoxalin-6-yloxyphenyl)methanone
CID 133406613
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone (CID 133309573) is (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone is Cn1ccnc1C(=O)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1.
What is the InChIKey of (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone?
The InChIKey is XOHKMTOECVLPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S2/c1-17-6-4-15-13(17)12(19)9-2-3-11(10(8-9)18(20)21)23-14-16-5-7-22-14/h2-8H,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone?
(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone has a molecular weight of 346.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone is sourced from PubChem (CID 133309573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).