(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate

C15H9ClN2O4S2 — CID 8647607

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccsc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H9ClN2O4S2/c16-13-2-1-11(18(20)21)5-12(13)15(19)22-6-10-8-24-14(17-10)9-3-4-23-7-9/h1-5,7-8H,6H2
InChIKeyBVDYZLSNXMQNIU-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.79
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate (PubChem CID 8647607) has the molecular formula C15H9ClN2O4S2 and a molecular weight of 380.83 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
PubChem CID8647607
Molecular FormulaC15H9ClN2O4S2
Molecular Weight380.83 g/mol
Exact Mass379.97
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccsc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H9ClN2O4S2/c16-13-2-1-11(18(20)21)5-12(13)15(19)22-6-10-8-24-14(17-10)9-3-4-23-7-9/h1-5,7-8H,6H2
InChIKeyBVDYZLSNXMQNIU-UHFFFAOYSA-N
XLogP4.79
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 8752384
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55404515
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 37160835
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
N-(2-methyl-5-nitrophenyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 36663035
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate (CID 8647607) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate is O=C(OCc1csc(-c2ccsc2)n1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
The InChIKey is BVDYZLSNXMQNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4S2/c16-13-2-1-11(18(20)21)5-12(13)15(19)22-6-10-8-24-14(17-10)9-3-4-23-7-9/h1-5,7-8H,6H2.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate has a molecular weight of 380.83 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 8647607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).