methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate

C18H13ClN4O3S2 — CID 133427296

IUPACmethyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(-c3ccoc3C)n2-c2ccccc2)nc1Cl
InChIInChI=1S/C18H13ClN4O3S2/c1-10-12(8-9-26-10)15-21-22-17(23(15)11-6-4-3-5-7-11)28-18-20-14(19)13(27-18)16(24)25-2/h3-9H,1-2H3
InChIKeyFLUVQHQQBPGXPV-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate (PubChem CID 133427296) has the molecular formula C18H13ClN4O3S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate
PubChem CID133427296
Molecular FormulaC18H13ClN4O3S2
Molecular Weight432.91 g/mol
Exact Mass432.01
IUPAC Namemethyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(-c3ccoc3C)n2-c2ccccc2)nc1Cl
InChIInChI=1S/C18H13ClN4O3S2/c1-10-12(8-9-26-10)15-21-22-17(23(15)11-6-4-3-5-7-11)28-18-20-14(19)13(27-18)16(24)25-2/h3-9H,1-2H3
InChIKeyFLUVQHQQBPGXPV-UHFFFAOYSA-N
XLogP4.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 37104452
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457116
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
N-(4-cyanophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567822
N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567794
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41153880
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate (CID 133427296) is methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2nnc(-c3ccoc3C)n2-c2ccccc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate?
The InChIKey is FLUVQHQQBPGXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S2/c1-10-12(8-9-26-10)15-21-22-17(23(15)11-6-4-3-5-7-11)28-18-20-14(19)13(27-18)16(24)25-2/h3-9H,1-2H3.
What are the key properties of methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133427296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).