(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C20H15N5O4S2 — CID 2082955

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4S2/c1-24-12-21-23-20(24)31-17-8-7-14(9-16(17)25(27)28)19(26)29-10-15-11-30-18(22-15)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3
InChIKeyAJEJLSVQPGLBOV-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.36
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2082955) has the molecular formula C20H15N5O4S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID2082955
Molecular FormulaC20H15N5O4S2
Molecular Weight453.51 g/mol
Exact Mass453.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4S2/c1-24-12-21-23-20(24)31-17-8-7-14(9-16(17)25(27)28)19(26)29-10-15-11-30-18(22-15)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3
InChIKeyAJEJLSVQPGLBOV-UHFFFAOYSA-N
XLogP4.36
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.36
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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Launch Full Analysis

Related Compounds

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2371429
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604025
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4830525
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 9273459
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 17391106
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23768405
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 2082955) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is AJEJLSVQPGLBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S2/c1-24-12-21-23-20(24)31-17-8-7-14(9-16(17)25(27)28)19(26)29-10-15-11-30-18(22-15)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 453.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2082955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).