(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone

C17H16N6O3S2 — CID 133309571

IUPAC(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(Sc2nnc(N3CCCC3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S2/c1-21-9-6-18-15(21)14(24)11-4-5-13(12(10-11)23(25)26)27-17-20-19-16(28-17)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyCLNAVWMOEGTLSD-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.16
Rot. Bonds6

About (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone

(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone (PubChem CID 133309571) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone
PubChem CID133309571
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(Sc2nnc(N3CCCC3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S2/c1-21-9-6-18-15(21)14(24)11-4-5-13(12(10-11)23(25)26)27-17-20-19-16(28-17)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyCLNAVWMOEGTLSD-UHFFFAOYSA-N
XLogP3.16
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
CID 133309573
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone (CID 133309571) is (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone is Cn1ccnc1C(=O)c1ccc(Sc2nnc(N3CCCC3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone?
The InChIKey is CLNAVWMOEGTLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-21-9-6-18-15(21)14(24)11-4-5-13(12(10-11)23(25)26)27-17-20-19-16(28-17)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone?
(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone has a molecular weight of 416.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone is sourced from PubChem (CID 133309571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).